Molecule ID: 52921642

IUPAC Name: 2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

Description: The molecule is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position. It is a monocarboxylic acid, a 20-oxo steroid, an oxime O-ether, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone 3-O-(carboxymethyl)oxime.

SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/b24-16+/t17-,18+,19+,21+,22+,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 3.3