14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase ID: 131194
• Molecular Formular: C23H32O3
• Molecular Mass: 356.49838
• Monoisotopic Mass: 356.23514488
• SMILES: CC(=O)C1=CCC2C1(CCC1C2CC=C2C1(CCC(C2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(=O)C)C)C1)C
• InChI: InChI=1S/C23H32O3/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/h5,7,17-18,20-21H,6,8-13H2,1-4H3
• InChIKey: MZWRIOUCMXPLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC Traditional name: dehydropregnenolone acetate
• Synonyms: 3β-Acetoxy-5,16-pregnadien-20-one; 3β-Hydroxy-5,16-pregnadien-20-one acetate; 5,16-Pregnadien-3β-ol-20-one acetate; 16-Dehydropregnenolone acetate

Database IDs

• CAS Number: 979-02-2
• EC Number: 213-558-7
• MDL Number: MFCD00051130
• PubChem SID: 162225472; 24893901
• PubChem CID: 541016

CALCULATED PROPERTIES

• Acid pKa: 19.657377
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8728716
• LogD (pH = 7.4): 3.8728716
• Log P: 3.8728716
• Molar Refractivity: 103.7841 cm^3
• Polarizability: 40.529503 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TU4156200
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%