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-(dimethylamino)propyl]acetamide

• ChemBase ID: 214513
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCN(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C25H34N2O5/c1-25(2)11-10-18-19(32-25)14-20(30-15-21(28)26-12-7-13-27(3)4)22-16-8-5-6-9-17(16)24(29)31-23(18)22/h14H,5-13,15H2,1-4H3,(H,26,28)
• InChIKey: QZTMMNSQVRBKHG-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-(dimethylamino)propyl]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-(dimethylamino)propyl]acetamide

Database IDs

• PubChem SID: 164270423
• PubChem CID: 4967749

CALCULATED PROPERTIES

• Acid pKa: 14.992778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5805487
• LogD (pH = 7.4): 0.8506504
• Log P: 2.7433035
• Molar Refractivity: 123.1695 cm^3
• Polarizability: 47.726273 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds