3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(2-methylpropyl)propanamide

• ChemBase ID: 214666
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C23H27NO4/c1-13(2)12-24-22(25)9-8-15-14(3)17-10-18-16-6-4-5-7-19(16)27-21(18)11-20(17)28-23(15)26/h10-11,13H,4-9,12H2,1-3H3,(H,24,25)
• InChIKey: ZNRJQKOWCXZWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(2-methylpropyl)propanamide
• IUPAC Traditional name: 3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(2-methylpropyl)propanamide

Database IDs

• PubChem SID: 164270576
• PubChem CID: 4968031

CALCULATED PROPERTIES

• Acid pKa: 15.223937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0837064
• LogD (pH = 7.4): 4.0837083
• Log P: 4.0837083
• Molar Refractivity: 107.873 cm^3
• Polarizability: 42.492496 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds