2-[2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylpentanoic acid

• ChemBase ID: 208486
• Molecular Formular: C28H44N2O5
• Molecular Mass: 488.65936
• Monoisotopic Mass: 488.32502252
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(CC)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C
• InChI: InChI=1S/C28H44N2O5/c1-6-17(2)24(25(32)33)29-23(31)16-35-30-19-9-12-26(3)18(15-19)7-8-20-21(26)10-13-27(4)22(20)11-14-28(27,5)34/h15,17,20-22,24,34H,6-14,16H2,1-5H3,(H,29,31)(H,32,33)/b30-19+/t17?,20-,21+,22+,24?,26+,27+,28+/m1/s1
• InChIKey: JARURQXAEQZTKR-WRCKAKOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,5E,10R,11S,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]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,5E,10R,11S,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]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164264396
• PubChem CID: 16402271

CALCULATED PROPERTIES

• Acid pKa: 4.0005074
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6040106
• LogD (pH = 7.4): 1.0465406
• Log P: 3.7494688
• Molar Refractivity: 134.3506 cm^3
• Polarizability: 52.918793 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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