Molecule ID: 12310283

IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

Description: The molecule is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.

SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 6.5