(1r,4r)-4-{[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 216318
• Molecular Formular: C27H33NO7
• Molecular Mass: 483.55342
• Monoisotopic Mass: 483.2257024
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H33NO7/c1-27(2)11-10-19-20(35-27)12-21(23-17-4-3-5-18(17)26(32)34-24(19)23)33-14-22(29)28-13-15-6-8-16(9-7-15)25(30)31/h12,15-16H,3-11,13-14H2,1-2H3,(H,28,29)(H,30,31)/t15-,16-
• InChIKey: HCTWABHXCAWKAY-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164272228
• PubChem CID: 16406706

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.36054
• LogD (pH = 7.4): 0.61612886
• Log P: 3.5571582
• Molar Refractivity: 127.6689 cm^3
• Polarizability: 49.71668 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds