Molecule ID: 9600413

IUPAC Name: 2-[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

Description: The molecule is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.

SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N/OCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 99.4 Ų
- LogP: 3.0