3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

• ChemBase ID: 211759
• Molecular Formular: C32H50N2O6
• Molecular Mass: 558.7492
• Monoisotopic Mass: 558.36688733
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H50N2O6/c1-29(2)18-20(11-15-39-29)26(17-28(36)37)33-27(35)19-40-34-22-8-12-30(3)21(16-22)6-7-23-24(30)9-13-31(4)25(23)10-14-32(31,5)38/h16,20,23-26,38H,6-15,17-19H2,1-5H3,(H,33,35)(H,36,37)/t20?,23-,24?,25?,26?,30+,31+,32+/m1/s1
• InChIKey: JFBCPEYXJIIHIY-VJTQGVFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164267669
• PubChem CID: 16404057

CALCULATED PROPERTIES

• Acid pKa: 4.2814054
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4882329
• LogD (pH = 7.4): 0.78124654
• Log P: 3.4532611
• Molar Refractivity: 152.9802 cm^3
• Polarizability: 60.256573 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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