Molecule ID: 44559123

IUPAC Name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

Description: The molecule is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and an ether. It derives from a hydride of an ursane.

SMILES: CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12

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

InChI: InChI=1S/C31H52O2/c1-19-10-13-28(5)16-17-30(7)21(25(28)20(19)2)18-22(33-9)26-29(6)14-12-24(32)27(3,4)23(29)11-15-31(26,30)8/h18-20,22-26,32H,10-17H2,1-9H3/t19-,20+,22-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 8.4