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}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 214352
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C23H25NO5/c1-13-16-9-18-15-6-2-3-7-19(15)28-21(18)11-20(16)29-23(26)17(13)10-22(25)24-12-14-5-4-8-27-14/h9,11,14H,2-8,10,12H2,1H3,(H,24,25)
• InChIKey: PLSKXRCGVXABJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 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}-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164270262
• PubChem CID: 4869864

CALCULATED PROPERTIES

• Acid pKa: 14.613206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8134253
• LogD (pH = 7.4): 2.8134253
• Log P: 2.8134253
• Molar Refractivity: 107.7825 cm^3
• Polarizability: 42.460705 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds