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

• ChemBase ID: 198421
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCCC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H35N3O4/c1-4-5-6-7-10-16-31-18-25(33)32-23(29(31)34)17-21-19-12-8-9-14-22(19)30-26(21)27(32)20-13-11-15-24(35-2)28(20)36-3/h8-9,11-15,23,27,30H,4-7,10,16-18H2,1-3H3/t23-,27?/m0/s1
• InChIKey: OWGRGYBQXUPGQQ-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-heptyl-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-heptyl-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: 164254331
• PubChem CID: 16399175

CALCULATED PROPERTIES

• Acid pKa: 15.167749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3583694
• LogD (pH = 7.4): 4.3583694
• Log P: 4.3583694
• Molar Refractivity: 138.9177 cm^3
• Polarizability: 55.05246 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds