14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-17-yl acetate

• ChemBase ID: 133580
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: CC(=O)C1CCC2C1(CC(C1C2CCC2=CC(=O)CCC12C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC1CC2(C)C(C3C1C1(C)CCC(=O)C=C1CC3)CCC2C(=O)C
• InChI: InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3
• InChIKey: IWRPVTXREVYBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl acetate
• IUPAC Traditional name: 14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl acetate
• Synonyms: 11α-Hydroxy-4-pregnene-3,20-dione 11-acetate; 4-Pregnen-11α-ol-3,20-dione 11-acetate; 11α-Acetoxyprogesterone

Database IDs

• CAS Number: 2268-98-6
• MDL Number: MFCD00021152
• PubChem SID: 24890735; 162227857
• PubChem CID: 519975

CALCULATED PROPERTIES

• Acid pKa: 18.87449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.280965
• LogD (pH = 7.4): 3.280965
• Log P: 3.280965
• Molar Refractivity: 103.4493 cm^3
• Polarizability: 40.84742 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter