(1S,2R,10R,11S,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-6-yl acetate

• ChemBase ID: 132841
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• SMILES: CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C
• Canonical SMILES: CC(=O)OC1=C2CC[C@@H]3[C@@H]([C@]2(CCC1=O)C)CC[C@]1([C@H]3CCC1=O)C
• InChI: InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1
• InChIKey: LRXSFNGKRCOHRS-VMRCMBGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-6-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-6-yl acetate
• Synonyms: 4-Acetoxy-4-androstene-3,17-dione; 4-Androsten-4-ol-3,17-dione acetate

Database IDs

• CAS Number: 61630-32-8
• MDL Number: MFCD00890870
• PubChem SID: 162227118; 24891433
• PubChem CID: 43710

CALCULATED PROPERTIES

• Acid pKa: 19.149374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3211195
• LogD (pH = 7.4): 3.3211195
• Log P: 3.3211195
• Molar Refractivity: 94.7264 cm^3
• Polarizability: 37.169838 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BV8153000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C