Molecule ID: 53262347

IUPAC Name: [(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate

Description: The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch3][Ring1][C][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][S][S][O][C@@H1][O][C@H1][Branch2][Branch2][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][Branch1][C][O][C@@H1][Ring1][#Branch2][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][Branch1][=Branch1][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][Branch1][C][O][C@@H1][Ring1][#Branch2][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][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][Branch1][C][O][C@H1][Ring1][#Branch2][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][S][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Ring2][#Branch2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch2][=C][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][O][N][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/p-2/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101?,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1

Molecular Properties:
- Polar Surface Area: 1240.0 Ų
- LogP: -18.1