Molecule ID: 53493447

IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a monocarboxylic acid, a pentacyclic triterpenoid and a sulfuric ester. It derives from a hydride of an oleanane.

SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]2CC[C@]13C

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

InChI: InChI=1S/C30H46O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23H,10-18H2,1-7H3,(H,31,32)(H,33,34,35)/t21-,22+,23-,27-,28+,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 6.6