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-(3-hydroxypropyl)propanamide

• ChemBase ID: 213910
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCO)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H27NO5/c1-13-15(8-9-20(26)24-10-5-11-25)23(27)29-21-14(2)22-18(12-17(13)21)16-6-3-4-7-19(16)28-22/h12,25H,3-11H2,1-2H3,(H,24,26)
• InChIKey: NQLXXAHXZXLQJL-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-(3-hydroxypropyl)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-(3-hydroxypropyl)propanamide

Database IDs

• PubChem SID: 164269820
• PubChem CID: 4869133

CALCULATED PROPERTIES

• Acid pKa: 15.115641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7226832
• LogD (pH = 7.4): 2.7226841
• Log P: 2.7226841
• Molar Refractivity: 110.3277 cm^3
• Polarizability: 43.039177 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds