Molecule ID: 42640292

IUPAC Name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid, a monocarboxylic acid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.

SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[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](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1

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

InChI: InChI=1S/C59H94O29/c1-54(2)13-15-59(16-14-56(4)23(24(59)17-54)7-8-30-55(3)11-10-32(85-47-41(72)33(64)25(63)21-79-47)58(6,52(76)77)31(55)9-12-57(30,56)5)53(78)88-50-44(75)45(86-48-42(73)38(69)34(65)26(18-60)81-48)37(68)29(84-50)22-80-51-46(40(71)36(67)28(20-62)83-51)87-49-43(74)39(70)35(66)27(19-61)82-49/h7,24-51,60-75H,8-22H2,1-6H3,(H,76,77)/t24-,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+,55+,56+,57+,58-,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 470.0 Ų
- LogP: -2.5