[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxidanesulfonic acid

• ChemBase ID: 129099
• Molecular Formular: C21H32O5S
• Molecular Mass: 396.54078
• Monoisotopic Mass: 396.19704512
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OS(=O)(=O)O)C)C
• Canonical SMILES: CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O
• InChI: InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxidanesulfonic acid
• IUPAC Traditional name: pregnenolone sulfate
• Synonyms: Pregn-sulf; Pregnenolone monosulfate; Pregnenolone hydrogen sulfate; Pregnenolone 3β-sulfate; 5-Pregnen-3β-ol-20-one sulfate; (3β)-3-(Sulfooxy)pregn-5-en-20-one; 5-Pregnen-3β-sulfate-20-one; 20-Oxo-5-pregnen-3β-yl sulfate; Pregnenolone sulfate

Database IDs

• CAS Number: 1247-64-9
• PubChem SID: 162223398
• PubChem CID: 105074
• CHEMBL: 141573
• Wikipedia Title: Pregnenolone_sulfate

CALCULATED PROPERTIES

• Acid pKa: -1.3632754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2599596
• LogD (pH = 7.4): 1.2599456
• Log P: 3.6363442
• Molar Refractivity: 103.7485 cm^3
• Polarizability: 41.663044 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true