2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 214610
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCO)OC(CC1)(C)C
• Canonical SMILES: OCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C23H29NO6/c1-23(2)9-8-16-17(30-23)12-18(28-13-19(26)24-10-5-11-25)20-14-6-3-4-7-15(14)22(27)29-21(16)20/h12,25H,3-11,13H2,1-2H3,(H,24,26)
• InChIKey: HCCVSBBYOCLHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164270520
• PubChem CID: 4967929

CALCULATED PROPERTIES

• Acid pKa: 14.789242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0345569
• LogD (pH = 7.4): 2.0345569
• Log P: 2.0345569
• Molar Refractivity: 111.4427 cm^3
• Polarizability: 43.16589 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds