Molecule ID: 53319974

IUPAC Name: methyl (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate

Description: The molecule is an ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of Taiwanofungus camphoratus. It has a role as a plant metabolite. It is an ergostanoid, a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid and a steroid ester. It derives from a zhankuic acid A.

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

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

InChI: InChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.5 Ų
- LogP: 5.6