Molecule ID: 91820155

IUPAC Name: (3S,5S,10S,13R,14R,17R)-17-[(2R)-5-cyclopropylidenepentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Description: The molecule is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane.

SMILES: C[C@H](CCC=C1CC1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3

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

InChI: InChI=1S/C27H42O/c1-18(5-4-6-19-7-8-19)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,2)25(22)14-16-27(23,24)3/h6,18,20-21,23-24,28H,4-5,7-17H2,1-3H3/t18-,20+,21+,23-,24+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 6.5