Molecule ID: 245469

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

Description: The molecule is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.

SMILES: C[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O

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

InChI: InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.5