14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

• ChemBase ID: 85858
• Molecular Formular: C23H34O3
• Molecular Mass: 358.51426
• Monoisotopic Mass: 358.25079495
• SMILES: O(C1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C)C(=O)C
• Canonical SMILES: CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3
• InChIKey: CRRKVZVYZQXICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: pregnenolone acetate
• Synonyms: 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate; Δ^5-Pregnen-3β-ol-20-one acetate; 3β-Acetoxy-5-pregnen-20-one; 3β-Hydroxy-5-pregnen-20-one 3-acetate; PREGNENOLONE ACETATE

Database IDs

• CAS Number: 1778-02-5
• EC Number: 217-212-6
• MDL Number: MFCD00003627
• PubChem SID: 162072974
• PubChem CID: 15686

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.022484
• LogD (pH = 7.4): 4.022484
• Log P: 4.022484
• Molar Refractivity: 102.908195 cm^3
• Polarizability: 40.77005 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

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

DETAILS

MP Biomedicals - 02102720

Crystalline