(1r,4r)-4-{[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 217399
• Molecular Formular: C28H35NO7
• Molecular Mass: 497.58
• Monoisotopic Mass: 497.24135247
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H35NO7/c1-28(2)12-11-20-21(36-28)13-22(24-18-5-3-4-6-19(18)27(33)35-25(20)24)34-15-23(30)29-14-16-7-9-17(10-8-16)26(31)32/h13,16-17H,3-12,14-15H2,1-2H3,(H,29,30)(H,31,32)/t16-,17-
• InChIKey: ZQPVUXMRFKMNRH-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164273309
• PubChem CID: 16407441

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8051085
• LogD (pH = 7.4): 1.0606976
• Log P: 4.001727
• Molar Refractivity: 132.2699 cm^3
• Polarizability: 51.550343 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