(1S,2R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadeca-3,7-diene-14-carboxamide

• ChemBase ID: 165641
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: C1=CC(=O)NC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)NC(C)(C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)NC(C)(C)C)C)N1)C
• InChI: InChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h9,11,13-17H,6-8,10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,22-,23+/m0/s1
• InChIKey: LNFKNSWOVCPIGC-FIIPNDBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,7-diene-14-carboxamide
• IUPAC Traditional name: (1S,2R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,7-diene-14-carboxamide
• Synonyms: 5,6-Dehydro Finasteride

Database IDs

• PubChem SID: 162259774
• PubChem CID: 58630855

CALCULATED PROPERTIES

• Acid pKa: 13.205082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7412338
• LogD (pH = 7.4): 2.7412546
• Log P: 2.7412555
• Molar Refractivity: 109.6894 cm^3
• Polarizability: 42.108932 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >271°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D229655

Finasteride (F342000) impurity.