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-methoxypropyl)acetamide

• ChemBase ID: 214627
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCOC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H27NO5/c1-13-16-11-18-15-7-4-5-8-19(15)28-22(18)14(2)21(16)29-23(26)17(13)12-20(25)24-9-6-10-27-3/h11H,4-10,12H2,1-3H3,(H,24,25)
• InChIKey: NSJYAWITIZENNX-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-methoxypropyl)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-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164270537
• PubChem CID: 4967955

CALCULATED PROPERTIES

• Acid pKa: 14.710534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.921242
• LogD (pH = 7.4): 2.921242
• Log P: 2.921242
• Molar Refractivity: 110.4779 cm^3
• Polarizability: 43.11123 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds