1-{14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-6-yl}ethan-1-one

• ChemBase ID: 102426
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: CC(=O)C12OC1CC1C3CC=C4CC(O)CCC4(C)C3CCC21C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CC3C2(O3)C(=O)C)C)C1)C
• InChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3
• InChIKey: UQVIXFCYKBWZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-6-yl}ethanone
• Synonyms: 3β-Hydroxy-16α,17α-epoxy-Δ^5-pregnen-20-one; 16α,17-Epoxy-3β-hydroxy-5-pregnen-20-one acetate; 16α,17α-EPOXY-PREGNENOLONE

Database IDs

• CAS Number: 34209-81-9
• EC Number: 251-883-6
• PubChem SID: 162090272
• PubChem CID: 275517

CALCULATED PROPERTIES

• Acid pKa: 17.609262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9207332
• LogD (pH = 7.4): 2.9207332
• Log P: 2.9207332
• Molar Refractivity: 93.0081 cm^3
• Polarizability: 36.90501 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C