(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199339
• Molecular Formular: C30H27N3O6
• Molecular Mass: 525.55188
• Monoisotopic Mass: 525.1899856
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C30H27N3O6/c1-36-18-8-10-24(37-2)21(12-18)29-28-20(19-5-3-4-6-22(19)31-28)13-23-30(35)32(15-27(34)33(23)29)14-17-7-9-25-26(11-17)39-16-38-25/h3-12,23,29,31H,13-16H2,1-2H3/t23-,29?/m0/s1
• InChIKey: DVSZSQBSNVYRQJ-QASNXKAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164255249
• PubChem CID: 16399380

CALCULATED PROPERTIES

• Acid pKa: 15.167738
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.048471
• LogD (pH = 7.4): 3.048471
• Log P: 3.048471
• Molar Refractivity: 141.6206 cm^3
• Polarizability: 56.055614 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds