N-(3-hydroxypropyl)-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: 213825
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C21H23NO5/c1-12-14-9-16-13-5-2-3-6-17(13)26-19(16)11-18(14)27-21(25)15(12)10-20(24)22-7-4-8-23/h9,11,23H,2-8,10H2,1H3,(H,22,24)
• InChIKey: AXAYNHMLSZEXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 164269735
• PubChem CID: 4868980

CALCULATED PROPERTIES

• Acid pKa: 14.627926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.764694
• LogD (pH = 7.4): 1.764694
• Log P: 1.7646941
• Molar Refractivity: 100.6855 cm^3
• Polarizability: 39.43529 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds