Molecule ID: 46179749

IUPAC Name: methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate

Description: The molecule is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane.

SMILES: COC(=O)[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 8.0