N-[4-(2-hydroxyethyl)phenyl]-3-{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}propanamide

• ChemBase ID: 214710
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C27H27NO5/c1-16-19(10-11-26(30)28-18-8-6-17(7-9-18)12-13-29)27(31)33-24-15-25-22(14-21(16)24)20-4-2-3-5-23(20)32-25/h6-9,14-15,29H,2-5,10-13H2,1H3,(H,28,30)
• InChIKey: ZFUVSFBPFJYLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-hydroxyethyl)phenyl]-3-{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}propanamide
• IUPAC Traditional name: N-[4-(2-hydroxyethyl)phenyl]-3-{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}propanamide

Database IDs

• PubChem SID: 164270620
• PubChem CID: 4968098

CALCULATED PROPERTIES

• Acid pKa: 14.397528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.378285
• LogD (pH = 7.4): 4.378285
• Log P: 4.378285
• Molar Refractivity: 127.2581 cm^3
• Polarizability: 48.93196 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