methyl 4-{13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-8-yl}benzoate

• ChemBase ID: 215259
• Molecular Formular: C29H31NO5
• Molecular Mass: 473.56014
• Monoisotopic Mass: 473.2202231
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccc(C(=O)OC)cc1)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C=C2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc(OC)c(c1)OC
• InChI: InChI=1S/C29H31NO5/c1-29(2)15-23-27(24(31)16-29)21(17-6-8-18(9-7-17)28(32)35-5)13-22-20-14-26(34-4)25(33-3)12-19(20)10-11-30(22)23/h6-9,12-14,21H,10-11,15-16H2,1-5H3
• InChIKey: YTTREEFUVOIAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-8-yl}benzoate
• IUPAC Traditional name: methyl 4-{13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-8-yl}benzoate

Database IDs

• PubChem SID: 164271169
• PubChem CID: 16405872

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3515124
• LogD (pH = 7.4): 4.3916564
• Log P: 4.392193
• Molar Refractivity: 138.0451 cm^3
• Polarizability: 51.844326 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds