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

• ChemBase ID: 198944
• Molecular Formular: C32H33N3O6
• Molecular Mass: 555.62092
• Monoisotopic Mass: 555.23693579
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)Cc2c(C3c3cccc(c3OC)OC)[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C32H33N3O6/c1-38-25-13-12-19(16-27(25)40-3)14-15-34-18-28(36)35-24(32(34)37)17-22-20-8-5-6-10-23(20)33-29(22)30(35)21-9-7-11-26(39-2)31(21)41-4/h5-13,16,24,30,33H,14-15,17-18H2,1-4H3/t24-,30?/m0/s1
• InChIKey: FFQZUTQYIIOISU-YJJLJQPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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: 164254854
• PubChem CID: 16399295

CALCULATED PROPERTIES

• Acid pKa: 15.167748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3985562
• LogD (pH = 7.4): 3.3985562
• Log P: 3.3985562
• Molar Refractivity: 153.5351 cm^3
• Polarizability: 60.471363 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds