Molecule ID: 11431307

IUPAC Name: (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

Description: The molecule is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.

SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C

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

InChI: InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,29-,30-,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 7.7