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

• ChemBase ID: 213358
• Molecular Formular: C31H29N3O7
• Molecular Mass: 555.57786
• Monoisotopic Mass: 555.20055028
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H29N3O7/c1-37-25-11-18(12-26(38-2)30(25)39-3)29-28-20(19-6-4-5-7-21(19)32-28)13-22-31(36)33(15-27(35)34(22)29)14-17-8-9-23-24(10-17)41-16-40-23/h4-12,22,29,32H,13-16H2,1-3H3/t22-,29?/m0/s1
• InChIKey: FTIAMLCFLBPMCP-RBQQCVMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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: 164269268
• PubChem CID: 16405005

CALCULATED PROPERTIES

• Acid pKa: 15.169863
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8907998
• LogD (pH = 7.4): 2.8907998
• Log P: 2.8907998
• Molar Refractivity: 148.0838 cm^3
• Polarizability: 58.586002 Å^3
• Polar Surface Area: 102.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds