Molecule ID: 134716594

IUPAC Name: N,N'-bis[2-[bis[2-[2-[[2-[2-[6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]amino]ethyl]-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]propanediamide

Description: The molecule is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.

SMILES: C#CCOCCOCCOCCC(C(O)=NCCN(CC(O)=NCCNc1c(NCCN=C(O)CCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)c(=O)c1=O)CC(O)=NCCNc1c(NCCN=C(O)CCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)c(=O)c1=O)C(O)=NCCN(CC(O)=NCCNc1c(NCCN=C(O)CCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)c(=O)c1=O)CC(O)=NCCNc1c(NCCN=C(O)CCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)c(=O)c1=O

SELFIES: [C][#C][C][O][C][C][O][C][C][O][C][C][C][Branch3][Ring1][=Branch1][=C][C][Branch1][C][O][=N][C][C][N][Branch2][N][C][C][C][Branch1][C][O][=N][C][C][N][C][=C][Branch2][#Branch2][O][N][C][C][N][=C][Branch1][C][O][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Ring2][Ring2][O][O][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Ring2][Branch1][P][O][C][=Branch1][C][=O][C][Ring2][#Branch1][Ring1][=O][C][C][Branch1][C][O][=N][C][C][N][C][=C][Branch2][#Branch2][O][N][C][C][N][=C][Branch1][C][O][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Ring2][Ring2][O][O][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Ring2][Branch1][P][O][C][=Branch1][C][=O][C][Ring2][#Branch1][Ring1][=O][C][Branch1][C][O][=N][C][C][N][Branch2][N][C][C][C][Branch1][C][O][=N][C][C][N][C][=C][Branch2][#Branch2][O][N][C][C][N][=C][Branch1][C][O][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Ring2][Ring2][O][O][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Ring2][Branch1][P][O][C][=Branch1][C][=O][C][Ring2][#Branch1][Ring1][=O][C][C][Branch1][C][O][=N][C][C][N][C][=C][Branch2][#Branch2][O][N][C][C][N][=C][Branch1][C][O][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Ring2][Ring2][O][O][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Ring2][Branch1][P][O][C][=Branch1][C][=O][C][Ring2][#Branch1][Ring1][=O]

InChI: InChI=1S/C224H366N20O145/c1-2-40-339-46-48-341-49-47-340-45-19-78(199(337)241-36-38-243(50-107(273)229-24-32-237-115-111(143(301)147(115)305)233-28-20-225-103(269)15-7-3-11-41-342-201-159(317)179(123(281)83(58-249)346-201)374-209-167(325)187(131(289)91(66-257)354-209)382-217-175(333)195(139(297)99(74-265)362-217)386-221-171(329)191(135(293)95(70-261)366-221)378-213-163(321)183(127(285)87(62-253)358-213)370-205-155(313)151(309)119(277)79(54-245)350-205)51-108(274)230-25-33-238-116-112(144(302)148(116)306)234-29-21-226-104(270)16-8-4-12-42-343-202-160(318)180(124(282)84(59-250)347-202)375-210-168(326)188(132(290)92(67-258)355-210)383-218-176(334)196(140(298)100(75-266)363-218)387-222-172(330)192(136(294)96(71-262)367-222)379-214-164(322)184(128(286)88(63-254)359-214)371-206-156(314)152(310)120(278)80(55-246)351-206)200(338)242-37-39-244(52-109(275)231-26-34-239-117-113(145(303)149(117)307)235-30-22-227-105(271)17-9-5-13-43-344-203-161(319)181(125(283)85(60-251)348-203)376-211-169(327)189(133(291)93(68-259)356-211)384-219-177(335)197(141(299)101(76-267)364-219)388-223-173(331)193(137(295)97(72-263)368-223)380-215-165(323)185(129(287)89(64-255)360-215)372-207-157(315)153(311)121(279)81(56-247)352-207)53-110(276)232-27-35-240-118-114(146(304)150(118)308)236-31-23-228-106(272)18-10-6-14-44-345-204-162(320)182(126(284)86(61-252)349-204)377-212-170(328)190(134(292)94(69-260)357-212)385-220-178(336)198(142(300)102(77-268)365-220)389-224-174(332)194(138(296)98(73-264)369-224)381-216-166(324)186(130(288)90(65-256)361-216)373-208-158(316)154(312)122(280)82(57-248)353-208/h1,78-102,119-142,151-198,201-224,233-240,245-268,277-300,309-336H,3-77H2,(H,225,269)(H,226,270)(H,227,271)(H,228,272)(H,229,273)(H,230,274)(H,231,275)(H,232,276)(H,241,337)(H,242,338)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,201-,202-,203-,204-,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223+,224+/m1/s1

Molecular Properties:
- Polar Surface Area: 2540.0 Ų
- LogP: -44.3