20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

• ChemBase ID: 215332
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc(OC)ccc1)c1c(cc3c(c1)OCO3)CC2
• Canonical SMILES: COc1cccc(c1)C1C=C2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc2OCOc2c1
• InChI: InChI=1S/C27H27NO4/c1-27(2)13-22-26(23(29)14-27)20(16-5-4-6-18(9-16)30-3)11-21-19-12-25-24(31-15-32-25)10-17(19)7-8-28(21)22/h4-6,9-12,20H,7-8,13-15H2,1-3H3
• InChIKey: KKBDZNJFNMHIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
• IUPAC Traditional name: 20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

Database IDs

• PubChem SID: 164271242
• PubChem CID: 16405935

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.126734
• LogD (pH = 7.4): 4.1690536
• Log P: 4.1696205
• Molar Refractivity: 125.3235 cm^3
• Polarizability: 47.37007 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds