Molecule ID: 57339329

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

Description: The molecule is a sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It derives from a hydride of a 5alpha-ergostane.

SMILES: C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

SELFIES: [C][=C][Branch2][Ring2][=C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=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/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19,21,24,26-28H,3,12-18H2,1-2,4-7H3/b9-8+/t21-,24+,26-,27+,28+,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 8.2