16,16-dimethyl-20-phenyl-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: 214849
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccccc1)c1c(cc3c(c1)OCO3)CC2
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(C=C1N2CCc2c1cc1OCOc1c2)c1ccccc1
• InChI: InChI=1S/C26H25NO3/c1-26(2)13-21-25(22(28)14-26)19(16-6-4-3-5-7-16)11-20-18-12-24-23(29-15-30-24)10-17(18)8-9-27(20)21/h3-7,10-12,19H,8-9,13-15H2,1-2H3
• InChIKey: NEHMNOGSUBWBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,16-dimethyl-20-phenyl-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: 16,16-dimethyl-20-phenyl-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: 164270759
• PubChem CID: 16405519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.273773
• LogD (pH = 7.4): 4.3265753
• Log P: 4.327292
• Molar Refractivity: 118.8603 cm^3
• Polarizability: 44.858803 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds