(11S,12R,16S)-14-(2H-1,3-benzodioxol-5-yl)-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: 202193
• Molecular Formular: C29H20N2O7
• Molecular Mass: 508.4783
• Monoisotopic Mass: 508.12705099
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1cc2c(OCO2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1C1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H20N2O7/c32-27(16-5-7-19-21(11-16)37-13-35-19)26-24-23(25-18-4-2-1-3-15(18)9-10-30(25)26)28(33)31(29(24)34)17-6-8-20-22(12-17)38-14-36-20/h1-12,23-26H,13-14H2/t23-,24+,25?,26-/m0/s1
• InChIKey: OBRSQMGKGLVSLE-HLMSNRGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-14-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164258103
• PubChem CID: 16400013

CALCULATED PROPERTIES

• Acid pKa: 12.031872
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.2606049
• LogD (pH = 7.4): 3.2038698
• Log P: 3.24937
• Molar Refractivity: 131.9859 cm^3
• Polarizability: 51.16136 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