(1S,2R,10R,11S,15S)-6-amino-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-triene-5,14-dione

• ChemBase ID: 128407
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: O=C1C=C[C@]2(C(=C1N)C=C[C@H]1[C@H]3[C@@](C(=O)CC3)(CC[C@H]21)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1N)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
• InChIKey: DAKHYLIFCYPHQW-KZQROQTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-6-amino-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-triene-5,14-dione
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-6-amino-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-triene-5,14-dione
• Synonyms: Minamestane

Database IDs

• CAS Number: 105051-87-4
• PubChem SID: 162222714
• PubChem CID: 65886
• Chemspider ID: 59295
• Wikipedia Title: Minamestane

CALCULATED PROPERTIES

• Acid pKa: 19.911358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4088676
• LogD (pH = 7.4): 2.4090123
• Log P: 2.4090142
• Molar Refractivity: 89.4423 cm^3
• Polarizability: 33.364677 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true