2-{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-hydroxypropyl)acetamide

• ChemBase ID: 214341
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C22H25NO5/c1-12-15-10-17-14-6-3-4-7-18(14)27-21(17)13(2)20(15)28-22(26)16(12)11-19(25)23-8-5-9-24/h10,24H,3-9,11H2,1-2H3,(H,23,25)
• InChIKey: MLELHOXAMYIZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-{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-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164270251
• PubChem CID: 4869856

CALCULATED PROPERTIES

• Acid pKa: 14.664087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2781153
• LogD (pH = 7.4): 2.2781155
• Log P: 2.2781155
• Molar Refractivity: 105.7267 cm^3
• Polarizability: 41.199512 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