Molecule ID: 86289962

IUPAC Name: [(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6R,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-4-methylidene-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate

Description: The molecule is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative, an oligosaccharide sulfate, a lactone, a ketone and an olefinic compound. It derives from a hydride of a lanostane.

SMILES: C=C(C)CCC(=O)[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=C)[C@H]13

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

InChI: InChI=1S/C55H84O25S/c1-23(2)11-14-32(58)54(9)45-24(3)19-53(8)27-12-13-31-51(5,6)33(16-17-52(31,7)26(27)15-18-55(45,53)50(66)79-54)75-49-44(36(61)30(22-71-49)80-81(67,68)69)78-46-38(63)37(62)41(25(4)72-46)76-48-40(65)43(35(60)29(21-57)74-48)77-47-39(64)42(70-10)34(59)28(20-56)73-47/h12,25-26,28-31,33-49,56-57,59-65H,1,3,11,13-22H2,2,4-10H3,(H,67,68,69)/t25-,26-,28-,29-,30-,31+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1

Molecular Properties:
- Polar Surface Area: 381.0 Ų
- LogP: 0.0