(2S)-13-methoxy-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 203467
• Molecular Formular: C26H29N3O6
• Molecular Mass: 479.52496
• Monoisotopic Mass: 479.20563566
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H29N3O6/c1-26-24-17(18-12-16(32-2)6-7-19(18)27-24)8-9-29(26)22(30)14-28(25(26)31)13-15-10-20(33-3)23(35-5)21(11-15)34-4/h6-7,10-12,27H,8-9,13-14H2,1-5H3/t26-/m0/s1
• InChIKey: LUEKGNPJXYXWGQ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164259377
• PubChem CID: 6571212

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7584206
• LogD (pH = 7.4): 1.7584206
• Log P: 1.7584206
• Molar Refractivity: 129.2106 cm^3
• Polarizability: 50.889614 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds