(2R)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 131275
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: CC(=O)C1CCC2C1(CCC1C2CCC2=CC(=O)CC[C@]12C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)C)C)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/h12,16-19H,4-11H2,1-3H3/t16?,17?,18?,19?,20-,21?/m0/s1
• InChIKey: RJKFOVLPORLFTN-OPFHRDBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: (1,2,6,7-3H[N])-Progesterone

Database IDs

• CAS Number: 94391-12-5
• MDL Number: MFCD00079244
• PubChem SID: 162225553; 24898584
• PubChem CID: 16219863

CALCULATED PROPERTIES

• Acid pKa: 18.916313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1486044
• LogD (pH = 7.4): 4.1486044
• Log P: 4.1486044
• Molar Refractivity: 92.7053 cm^3
• Polarizability: 36.39888 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 2
• Hazard Class: 7
• Risk Statements: 40
• Safety Statements: 36
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 80-120 Ci/mmol

DETAILS

Sigma Aldrich - P5050

包装
serum bottle