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

• ChemBase ID: 213809
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCOC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H29NO5/c1-14-16(9-10-21(26)25-11-6-12-28-3)24(27)30-22-15(2)23-19(13-18(14)22)17-7-4-5-8-20(17)29-23/h13H,4-12H2,1-3H3,(H,25,26)
• InChIKey: ITGRHMWBPDPDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-dimethyl-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-(3-methoxypropyl)propanamide
• IUPAC Traditional name: 3-{2,7-dimethyl-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-(3-methoxypropyl)propanamide

Database IDs

• PubChem SID: 164269719
• PubChem CID: 4868965

CALCULATED PROPERTIES

• Acid pKa: 15.247496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3658097
• LogD (pH = 7.4): 3.3658106
• Log P: 3.3658106
• Molar Refractivity: 115.0789 cm^3
• Polarizability: 44.951607 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds