(8S)-2-(2,3-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: 199118
• 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)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O5/c1-37-20-13-11-19(12-14-20)15-16-33-18-27(35)34-25(31(33)36)17-23-21-7-4-5-9-24(21)32-28(23)29(34)22-8-6-10-26(38-2)30(22)39-3/h4-14,25,29,32H,15-18H2,1-3H3/t25-,29?/m0/s1
• InChIKey: HFKBTWQSHZKXSB-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-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-(2,3-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: 164255028
• PubChem CID: 16399336

CALCULATED PROPERTIES

• Acid pKa: 15.167748
• 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: 57.95307 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