(8R)-6-hexyl-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: 195938
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H35N3O5/c1-5-6-7-10-13-31-17-25(33)32-22(29(31)34)16-20-19-11-8-9-12-21(19)30-26(20)27(32)18-14-23(35-2)28(37-4)24(15-18)36-3/h8-9,11-12,14-15,22,27,30H,5-7,10,13,16-17H2,1-4H3/t22-,27?/m1/s1
• InChIKey: XZLXUNJWBUEGNY-XVPAFAEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-hexyl-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-hexyl-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: 164251848
• PubChem CID: 16398686

CALCULATED PROPERTIES

• Acid pKa: 15.169876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7561295
• LogD (pH = 7.4): 3.7561295
• Log P: 3.7561295
• Molar Refractivity: 140.7799 cm^3
• Polarizability: 55.72623 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds