methyl 2-[(11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate

• ChemBase ID: 201707
• 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)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1N([C@@H]2C(=O)c2ccc3c(c2)OCO3)C=Cc2c1cccc2
• InChI: InChI=1S/C30H22N2O7/c1-37-30(36)19-8-4-5-9-20(19)32-28(34)23-24(29(32)35)26(27(33)17-10-11-21-22(14-17)39-15-38-21)31-13-12-16-6-2-3-7-18(16)25(23)31/h2-14,23-26H,15H2,1H3/t23-,24+,25?,26-/m0/s1
• InChIKey: SMQBGCVLPNFXKE-HLMSNRGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate
• IUPAC Traditional name: methyl 2-[(11S,12R,16S)-11-(2H-1,3-benzodioxole-5-carbonyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraen-14-yl]benzoate

Database IDs

• PubChem SID: 164257617
• PubChem CID: 16399910

CALCULATED PROPERTIES

• Acid pKa: 12.013459
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.712246
• LogD (pH = 7.4): 3.591487
• Log P: 3.6296136
• Molar Refractivity: 138.2443 cm^3
• Polarizability: 53.109188 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds