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

• ChemBase ID: 200179
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O5/c1-37-21-11-8-19(9-12-21)14-15-33-18-28(35)34-25(31(33)36)17-23-22-6-4-5-7-24(22)32-29(23)30(34)20-10-13-26(38-2)27(16-20)39-3/h4-13,16,25,30,32H,14-15,17-18H2,1-3H3/t25-,30?/m0/s1
• InChIKey: ARYMDIXXIWBBQY-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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)-2-(3,4-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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: 164256089
• PubChem CID: 16399578

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5562274
• LogD (pH = 7.4): 3.5562274
• Log P: 3.5562274
• Molar Refractivity: 147.0719 cm^3
• Polarizability: 57.95279 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds