8-(2H-1,3-benzodioxol-5-yl)-13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-6-one

• ChemBase ID: 215370
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc3c(OCO3)cc1)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2CCN3C(=CC(C4=C3CC(C)(C)CC4=O)c3ccc4c(c3)OCO4)c2cc1OC
• InChI: InChI=1S/C28H29NO5/c1-28(2)13-21-27(22(30)14-28)19(16-5-6-23-26(10-16)34-15-33-23)11-20-18-12-25(32-4)24(31-3)9-17(18)7-8-29(20)21/h5-6,9-12,19H,7-8,13-15H2,1-4H3
• InChIKey: AUKDOVSWGRJZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-yl)-13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-yl)-13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one

Database IDs

• PubChem SID: 164271280
• PubChem CID: 16405971

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9700375
• LogD (pH = 7.4): 4.011396
• Log P: 4.0119495
• Molar Refractivity: 131.7867 cm^3
• Polarizability: 49.890087 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds