(8R)-6-benzyl-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: 196460
• Molecular Formular: C30H29N3O5
• Molecular Mass: 511.56836
• Monoisotopic Mass: 511.21072104
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C30H29N3O5/c1-36-24-13-19(14-25(37-2)29(24)38-3)28-27-21(20-11-7-8-12-22(20)31-27)15-23-30(35)32(17-26(34)33(23)28)16-18-9-5-4-6-10-18/h4-14,23,28,31H,15-17H2,1-3H3/t23-,28?/m1/s1
• InChIKey: ZNVDLZKUYJDDTL-YFIOFSHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-benzyl-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: (8R)-6-benzyl-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: 164252370
• PubChem CID: 16398784

CALCULATED PROPERTIES

• Acid pKa: 15.169863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2675662
• LogD (pH = 7.4): 3.2675662
• Log P: 3.2675662
• Molar Refractivity: 142.3169 cm^3
• Polarizability: 56.110783 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds