4-{[2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 207915
• Molecular Formular: C29H44N2O5
• Molecular Mass: 500.67006
• Monoisotopic Mass: 500.32502252
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCC3CCC(C(=O)O)CC3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCC1CCC(CC1)C(=O)O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C29H44N2O5/c1-28-13-11-21(31-36-17-26(33)30-16-18-3-5-19(6-4-18)27(34)35)15-20(28)7-8-22-23-9-10-25(32)29(23,2)14-12-24(22)28/h15,18-19,22-25,32H,3-14,16-17H2,1-2H3,(H,30,33)(H,34,35)/t18?,19?,22-,23-,24-,25+,28-,29-/m0/s1
• InChIKey: NQULEZXQTWSSRY-JAWBYCRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263825
• PubChem CID: 16401987

CALCULATED PROPERTIES

• Acid pKa: 4.4578733
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7783842
• LogD (pH = 7.4): 1.0437024
• Log P: 3.5797727
• Molar Refractivity: 137.5222 cm^3
• Polarizability: 54.033817 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Rare Derivatives of Natural Compounds