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

• ChemBase ID: 196844
• Molecular Formular: C33H35N3O7
• Molecular Mass: 585.6469
• Monoisotopic Mass: 585.24750048
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C33H35N3O7/c1-39-25-11-10-19(14-26(25)40-2)12-13-35-18-29(37)36-24(33(35)38)17-22-21-8-6-7-9-23(21)34-30(22)31(36)20-15-27(41-3)32(43-5)28(16-20)42-4/h6-11,14-16,24,31,34H,12-13,17-18H2,1-5H3/t24-,31?/m0/s1
• InChIKey: WBRGRGUCVHHAQE-ACXKHFGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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: 164252754
• PubChem CID: 16398862

CALCULATED PROPERTIES

• Acid pKa: 15.169875
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2408848
• LogD (pH = 7.4): 3.2408848
• Log P: 3.2408848
• Molar Refractivity: 159.9983 cm^3
• Polarizability: 62.99472 Å^3
• Polar Surface Area: 102.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds