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

• ChemBase ID: 205542
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)Cc2c(C3c3ccccc3OC)[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C31H31N3O5/c1-37-25-11-7-5-9-21(25)30-29-22(20-8-4-6-10-23(20)32-29)17-24-31(36)33(18-28(35)34(24)30)15-14-19-12-13-26(38-2)27(16-19)39-3/h4-13,16,24,30,32H,14-15,17-18H2,1-3H3/t24-,30?/m0/s1
• InChIKey: OTPITEBFUSPEPV-YJJLJQPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-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: 164261452
• PubChem CID: 16401401

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• 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: 57.953053 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