Molecule ID: 53477586

IUPAC Name: 2-[(E)-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid

Description: The molecule is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has a role as an immunological adjuvant. It is a ketoxime and a 3beta-hydroxy-Delta(5)-steroid. It derives from a dehydroepiandrosterone.

SMILES: C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

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

InChI: InChI=1S/C21H29NO5/c1-20-7-5-13(23)9-12(20)10-16(22-27-11-18(25)26)19-14-3-4-17(24)21(14,2)8-6-15(19)20/h10,13-15,19,23H,3-9,11H2,1-2H3,(H,25,26)/b22-16-/t13-,14-,15-,19-,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 2.2