(8S)-6-[2-(4-methoxyphenyl)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: 197361
• Molecular Formular: C32H33N3O6
• Molecular Mass: 555.62092
• Monoisotopic Mass: 555.23693579
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C32H33N3O6/c1-38-21-11-9-19(10-12-21)13-14-34-18-28(36)35-25(32(34)37)17-23-22-7-5-6-8-24(22)33-29(23)30(35)20-15-26(39-2)31(41-4)27(16-20)40-3/h5-12,15-16,25,30,33H,13-14,17-18H2,1-4H3/t25-,30?/m0/s1
• InChIKey: PUBGUFLVQKVXIX-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)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: 164253271
• PubChem CID: 16398947

CALCULATED PROPERTIES

• Acid pKa: 15.169875
• 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: 60.47151 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds