3-{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-(2-methoxyethyl)propanamide

• ChemBase ID: 214314
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCOC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: COCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H27NO5/c1-13-15(8-9-20(25)24-10-11-27-3)23(26)29-21-14(2)22-18(12-17(13)21)16-6-4-5-7-19(16)28-22/h12H,4-11H2,1-3H3,(H,24,25)
• InChIKey: MGRUWQAUQDDGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-{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-(2-methoxyethyl)propanamide

Database IDs

• PubChem SID: 164270224
• PubChem CID: 4869815

CALCULATED PROPERTIES

• Acid pKa: 15.102084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3058505
• LogD (pH = 7.4): 3.305851
• Log P: 3.305851
• Molar Refractivity: 110.2135 cm^3
• Polarizability: 43.111298 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