Molecule ID: 101936045

IUPAC Name: (3S,4aR,6aR,6bS,8aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,14-diol

Description: The molecule is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a diol. It derives from a hydride of an oleanane.

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

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

InChI: InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 7.7