2-{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-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 214172
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCOC(C)C
• InChI: InChI=1S/C24H29NO5/c1-14(2)28-10-6-9-25-23(26)12-18-15(3)17-11-19-16-7-4-5-8-20(16)29-22(19)13-21(17)30-24(18)27/h11,13-14H,4-10,12H2,1-3H3,(H,25,26)
• InChIKey: RXGDMCUPBCKOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{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}acetamide

Database IDs

• PubChem SID: 164270082
• PubChem CID: 4869587

CALCULATED PROPERTIES

• Acid pKa: 14.721764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1812034
• LogD (pH = 7.4): 3.1812036
• Log P: 3.1812036
• Molar Refractivity: 114.6041 cm^3
• Polarizability: 45.02695 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