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-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 214028
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C24H27NO5/c1-14-16(8-9-23(26)25-13-15-5-4-10-28-15)24(27)30-21-12-22-19(11-18(14)21)17-6-2-3-7-20(17)29-22/h11-12,15H,2-10,13H2,1H3,(H,25,26)
• InChIKey: NPHXXCOAVCZYMU-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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164269938
• PubChem CID: 4869327

CALCULATED PROPERTIES

• Acid pKa: 15.039532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2579932
• LogD (pH = 7.4): 3.257994
• Log P: 3.257994
• Molar Refractivity: 112.3835 cm^3
• Polarizability: 44.300488 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds