(8S)-6-(3-phenylpropyl)-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: 204980
• Molecular Formular: C32H33N3O5
• Molecular Mass: 539.62152
• Monoisotopic Mass: 539.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCc1ccccc1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCc1ccccc1
• InChI: InChI=1S/C32H33N3O5/c1-38-26-16-21(17-27(39-2)31(26)40-3)30-29-23(22-13-7-8-14-24(22)33-29)18-25-32(37)34(19-28(36)35(25)30)15-9-12-20-10-5-4-6-11-20/h4-8,10-11,13-14,16-17,25,30,33H,9,12,15,18-19H2,1-3H3/t25-,30?/m0/s1
• InChIKey: FHECOYCBMKVEIZ-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 164260890
• PubChem CID: 16401268

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 15.169876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.000796
• LogD (pH = 7.4): 4.000796
• Log P: 4.000796
• Molar Refractivity: 151.6729 cm^3
• Polarizability: 59.797955 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds