1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl}ethan-1-one

• ChemBase ID: 104882
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: CC(=O)C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(=O)C)C)C1)C
• InChI: InChI=1S/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3
• InChIKey: YLFRRPUBVUAHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl}ethan-1-one
• IUPAC Traditional name: 16,17-didehydropregnenolone
• Synonyms: 16-DEHYDROPREGNENOLONE (ALCOHOL); 3β-Hydroxy-5,16-pregnadien-20-one; Pregna-5,16-dien-3β-ol-20-one; 16-DEHYDROPREGNENOLONE

Database IDs

• CAS Number: 1162-53-4
• EC Number: 214-602-8
• PubChem SID: 162091737
• PubChem CID: 518013

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4317462
• LogD (pH = 7.4): 3.4317462
• Log P: 3.4317462
• Molar Refractivity: 94.6326 cm^3
• Polarizability: 36.70867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02157534

(3β-Hydroxy-5,16-pregnadien-20-one; Pregna-5,16-dien-3β-ol-20-one)

MP Biomedicals - 05221728

MP Biomedicals Rare Chemical collection