4-{[2-({[(2R,5Z,14R,15S)-14-acetyl-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: 191815
• Molecular Formular: C31H46N2O6
• Molecular Mass: 542.70674
• Monoisotopic Mass: 542.3355872
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NCC4CCC(C(=O)O)CC4)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NCC1CCC(CC1)C(=O)O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C31H46N2O6/c1-19(34)31(38)15-12-26-24-9-8-22-16-23(10-13-29(22,2)25(24)11-14-30(26,31)3)33-39-18-27(35)32-17-20-4-6-21(7-5-20)28(36)37/h16,20-21,24-26,38H,4-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/b33-23-/t20?,21?,24?,25?,26?,29-,30-,31-/m0/s1
• InChIKey: ZYADXQOYYTYVCC-JSORBJQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(2R,5Z,14R,15S)-14-acetyl-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-({[(2R,5Z,14R,15S)-14-acetyl-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: 164247725
• PubChem CID: 16397733

CALCULATED PROPERTIES

• Acid pKa: 4.445392
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.815195
• LogD (pH = 7.4): 1.0794425
• Log P: 3.6363492
• Molar Refractivity: 147.1977 cm^3
• Polarizability: 57.805347 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds