N-cyclopropyl-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}acetamide

• ChemBase ID: 214461
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NC1CC1
• InChI: InChI=1S/C22H23NO4/c1-11-15-9-17-14-5-3-4-6-18(14)26-21(17)12(2)20(15)27-22(25)16(11)10-19(24)23-13-7-8-13/h9,13H,3-8,10H2,1-2H3,(H,23,24)
• InChIKey: BPEPOSALOMOUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-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}acetamide
• IUPAC Traditional name: N-cyclopropyl-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}acetamide

Database IDs

• PubChem SID: 164270371
• PubChem CID: 4967644

CALCULATED PROPERTIES

• Acid pKa: 14.612861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3738222
• LogD (pH = 7.4): 3.3738222
• Log P: 3.3738222
• Molar Refractivity: 101.7802 cm^3
• Polarizability: 39.846027 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds