Molecule ID: 131801253

IUPAC Name: (3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

Description: The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.

SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

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

InChI: InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 7.9