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

• ChemBase ID: 204944
• Molecular Formular: C31H29N3O6
• Molecular Mass: 539.57846
• Monoisotopic Mass: 539.20563566
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H29N3O6/c1-3-38-24-11-9-19(13-26(24)37-2)30-29-21(20-6-4-5-7-22(20)32-29)14-23-31(36)33(16-28(35)34(23)30)15-18-8-10-25-27(12-18)40-17-39-25/h4-13,23,30,32H,3,14-17H2,1-2H3/t23-,30?/m0/s1
• InChIKey: VBTLADJLGAMGQI-IHOKFDBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-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: 164260854
• PubChem CID: 16401255

CALCULATED PROPERTIES

• Acid pKa: 15.169897
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.405279
• LogD (pH = 7.4): 3.405279
• Log P: 3.405279
• Molar Refractivity: 146.3692 cm^3
• Polarizability: 57.897747 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds