(11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 201747
• Molecular Formular: C30H22N2O7
• Molecular Mass: 522.50488
• Monoisotopic Mass: 522.14270105
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1cc2c(OCO2)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2C2N1C=Cc1c2cccc1)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H22N2O7/c33-28(17-5-7-21-22(13-17)39-15-38-21)27-25-24(26-19-4-2-1-3-16(19)9-10-31(26)27)29(34)32(30(25)35)18-6-8-20-23(14-18)37-12-11-36-20/h1-10,13-14,24-27H,11-12,15H2/t24-,25+,26?,27-/m0/s1
• InChIKey: KLMGHKMBQIGELN-UEEAVMEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)-11-(2H-1,3-benzodioxole-5-carbonyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164257657
• PubChem CID: 16399919

CALCULATED PROPERTIES

• Acid pKa: 12.032207
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.14353
• LogD (pH = 7.4): 3.0929885
• Log P: 3.139269
• Molar Refractivity: 137.1764 cm^3
• Polarizability: 52.998314 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds