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

• ChemBase ID: 202328
• Molecular Formular: C31H31N3O6
• Molecular Mass: 541.59434
• Monoisotopic Mass: 541.22128573
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(c(c1)OC)OC)OC)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1cc(CN2CC(=O)N3[C@H](C2=O)Cc2c(C3c3ccccc3OC)[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C31H31N3O6/c1-37-24-12-8-6-10-20(24)29-28-21(19-9-5-7-11-22(19)32-28)15-23-31(36)33(17-27(35)34(23)29)16-18-13-25(38-2)30(40-4)26(14-18)39-3/h5-14,23,29,32H,15-17H2,1-4H3/t23-,29?/m0/s1
• InChIKey: CKJKNXOCFWOEKD-QASNXKAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-methoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-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-methoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-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: 164258238
• PubChem CID: 16400095

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.109895
• LogD (pH = 7.4): 3.109895
• Log P: 3.109895
• Molar Refractivity: 148.7801 cm^3
• Polarizability: 58.628662 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds