Molecule ID: 70697813

IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Description: The molecule is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid.

SMILES: CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C27H44O3/c1-24(2,29)13-6-14-27(5,30)23-10-9-21-20-8-7-18-17-19(28)11-15-25(18,3)22(20)12-16-26(21,23)4/h17,20-23,29-30H,6-16H2,1-5H3/t20-,21-,22-,23-,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 5.0