(11S,12R,16S)-14-(4-acetylphenyl)-11-(2H-1,3-benzodioxole-5-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 198871
• Molecular Formular: C30H22N2O6
• Molecular Mass: 506.50548
• Monoisotopic Mass: 506.14778643
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccc(C(=O)C)cc1)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2C2N1C=Cc1c2cccc1)c1ccc(cc1)C(=O)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H22N2O6/c1-16(33)17-6-9-20(10-7-17)32-29(35)24-25(30(32)36)27(28(34)19-8-11-22-23(14-19)38-15-37-22)31-13-12-18-4-2-3-5-21(18)26(24)31/h2-14,24-27H,15H2,1H3/t24-,25+,26?,27-/m0/s1
• InChIKey: IQSLRJPXFMEAQS-UEEAVMEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-14-(4-acetylphenyl)-11-(2H-1,3-benzodioxole-5-carbonyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (11S,12R,16S)-14-(4-acetylphenyl)-11-(2H-1,3-benzodioxole-5-carbonyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164254781
• PubChem CID: 16399273

CALCULATED PROPERTIES

• Acid pKa: 12.029157
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7483826
• LogD (pH = 7.4): 3.1744342
• Log P: 3.1837842
• Molar Refractivity: 136.6218 cm^3
• Polarizability: 52.399952 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds