N-(furan-2-ylmethyl)-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}acetamide

• ChemBase ID: 214481
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCc1ccco1
• InChI: InChI=1S/C23H21NO5/c1-13-16-9-18-15-6-2-3-7-19(15)28-21(18)11-20(16)29-23(26)17(13)10-22(25)24-12-14-5-4-8-27-14/h4-5,8-9,11H,2-3,6-7,10,12H2,1H3,(H,24,25)
• InChIKey: CJYVRVUXPPECKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-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
• IUPAC Traditional name: N-(furan-2-ylmethyl)-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: 164270391
• PubChem CID: 4967669

CALCULATED PROPERTIES

• Acid pKa: 13.054351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1795561
• LogD (pH = 7.4): 3.1795552
• Log P: 3.1795561
• Molar Refractivity: 106.5313 cm^3
• Polarizability: 41.587055 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds