N-(3-methoxypropyl)-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}propanamide

• ChemBase ID: 214288
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C23H27NO5/c1-14-15(8-9-22(25)24-10-5-11-27-2)23(26)29-20-13-21-18(12-17(14)20)16-6-3-4-7-19(16)28-21/h12-13H,3-11H2,1-2H3,(H,24,25)
• InChIKey: KLDBCQLUSJHRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-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}propanamide
• IUPAC Traditional name: N-(3-methoxypropyl)-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}propanamide

Database IDs

• PubChem SID: 164270198
• PubChem CID: 4869784

CALCULATED PROPERTIES

• Acid pKa: 15.15837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8523881
• LogD (pH = 7.4): 2.852389
• Log P: 2.8523893
• Molar Refractivity: 110.0377 cm^3
• Polarizability: 43.186535 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