1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}ethan-1-one

• ChemBase ID: 102700
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)C)C)C1)C
• InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3
• InChIKey: ORNBQBCIOKFOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}ethan-1-one
• IUPAC Traditional name: @pregnenolone
• Synonyms: Δ^5-Pregnen-3β-ol-20-one; 3β-Hydroxy-5-pregnen-20-one; PREGNENOLONE; EPIPREGNANOLONE

Database IDs

• CAS Number: 145-13-1
• EC Number: 205-647-4
• PubChem SID: 162091262
• PubChem CID: 1027

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5813584
• LogD (pH = 7.4): 3.5813584
• Log P: 3.5813584
• Molar Refractivity: 93.7567 cm^3
• Polarizability: 36.94731 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TU5560700

DETAILS

MP Biomedicals - 05213764

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102719

Crystalline