1-[(1S,2R,5S,10R,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

• ChemBase ID: 109223
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3CC[C@]2(O)C(=O)C)C)C1)C
• InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1
• InChIKey: JERGUCIJOXJXHF-BZXJGPHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2R,5S,10R,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
• IUPAC Traditional name: hydroxypregnenolone
• Synonyms: 17α-HYDROXYPREGNENOLONE

Database IDs

• CAS Number: 387-79-1
• PubChem SID: 162094754
• PubChem CID: 440573

CALCULATED PROPERTIES

• Acid pKa: 12.699632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8339334
• LogD (pH = 7.4): 2.8339312
• Log P: 2.8339334
• Molar Refractivity: 95.1567 cm^3
• Polarizability: 37.560345 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210266

MP Biomedicals Rare Chemical collection