Molecule ID: 23668320

IUPAC Name: sodium;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate

Description: The molecule is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has a role as a human metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It contains a dehydroepiandrosterone sulfate(1-).

SMILES: C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na+]

SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][Ring1][O][=C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1].[Na+1]

InChI: InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15-,16-,18-,19-;/m0./s1

Molecular Properties:
- Polar Surface Area: 91.9 Ų
- LogP: nan