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

• ChemBase ID: 206678
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1cc(c(cc1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-25(2)23-17(16-7-5-6-8-18(16)26-23)12-19-24(30)27(14-22(29)28(19)25)13-15-9-10-20(31-3)21(11-15)32-4/h5-11,19,26H,12-14H2,1-4H3/t19-/m0/s1
• InChIKey: VNZHXXKRVVNMNE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-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-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-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: 164262588
• PubChem CID: 1776825

CALCULATED PROPERTIES

• Acid pKa: 15.214874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.338149
• LogD (pH = 7.4): 2.338149
• Log P: 2.338149
• Molar Refractivity: 120.6279 cm^3
• Polarizability: 47.68334 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds