Molecule ID: 6437330

IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Description: The molecule is a steroid ester obtained by the formal condensation of the hydroxy group of phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is a steroid ester and an acetate ester. It derives from a stigmasterol. It derives from a hydride of a stigmastane.

SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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

InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 9.1