Molecule ID: 131708310

IUPAC Name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](O[C@H]9O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]%10O[C@@H](C(=O)O)[C@@H](O[C@H]%11O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]%12OC(C(=O)O)=C[C@H](O)[C@H]%12OS(=O)(=O)O)[C@H](O)[C@H]%11NS(=O)(=O)O)[C@H](O)[C@H]%10OS(=O)(=O)O)[C@H](O)[C@H]9NS(=O)(=O)O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C86H135N7O128S19/c1-10(94)87-20-27(96)42(13(3-182-228(143,144)145)191-74(20)204-50-34(103)36(105)81(211-60(50)67(112)113)203-48-19(9-188-234(161,162)163)189-73(124)26(93-227(140,141)142)49(48)217-236(167,168)169)197-80-35(104)33(102)51(61(210-80)68(114)115)205-75-21(88-222(125,126)127)29(98)44(15(192-75)5-184-230(149,150)151)199-83-56(218-237(170,171)172)38(107)53(63(212-83)70(118)119)207-77-23(90-224(131,132)133)31(100)46(17(194-77)7-186-232(155,156)157)201-85-58(220-239(176,177)178)40(109)55(65(214-85)72(122)123)209-79-25(92-226(137,138)139)32(101)47(18(196-79)8-187-233(158,159)160)202-86-59(221-240(179,180)181)39(108)54(64(215-86)71(120)121)208-78-24(91-225(134,135)136)30(99)45(16(195-78)6-185-231(152,153)154)200-84-57(219-238(173,174)175)37(106)52(62(213-84)69(116)117)206-76-22(89-223(128,129)130)28(97)43(14(193-76)4-183-229(146,147)148)198-82-41(216-235(164,165)166)11(95)2-12(190-82)66(110)111/h2,11,13-65,73-86,88-93,95-109,124H,3-9H2,1H3,(H,87,94)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)(H,164,165,166)(H,167,168,169)(H,170,171,172)(H,173,174,175)(H,176,177,178)(H,179,180,181)/t11-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60-,61+,62+,63+,64+,65+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86+/m0/s1

Molecular Properties:
- Polar Surface Area: 2250.0 Ų
- LogP: -37.3