4-{[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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: 210655
• Molecular Formular: C31H46N2O5
• Molecular Mass: 526.70734
• Monoisotopic Mass: 526.34067258
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)/CC4)CC3)C)CC2)CC[C@@H]1C(=O)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]2C(=O)C)C)C
• InChI: InChI=1S/C31H46N2O5/c1-19(34)25-10-11-26-24-9-8-22-16-23(12-14-30(22,2)27(24)13-15-31(25,26)3)33-38-18-28(35)32-17-20-4-6-21(7-5-20)29(36)37/h16,20-21,24-27H,4-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t20?,21?,24-,25+,26-,27-,30-,31+/m0/s1
• InChIKey: OHKMMRFDDARHMY-ZUJOZEFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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,10S,11S,14S,15S)-14-acetyl-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: 164266565
• PubChem CID: 16403417

CALCULATED PROPERTIES

• Acid pKa: 4.4744253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5601227
• LogD (pH = 7.4): 1.8269023
• Log P: 4.335935
• Molar Refractivity: 145.7977 cm^3
• Polarizability: 57.165043 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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