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

• ChemBase ID: 209833
• Molecular Formular: C26H36N2O5
• Molecular Mass: 456.57444
• Monoisotopic Mass: 456.26242226
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=NOCC(=O)NC(C(=O)O)C)CC[C@]12C
• InChI: InChI=1S/C26H36N2O5/c1-5-26(32)13-10-21-19-7-6-17-14-18(28-33-15-22(29)27-16(2)23(30)31)8-11-24(17,3)20(19)9-12-25(21,26)4/h1,14,16,19-21,32H,6-13,15H2,2-4H3,(H,27,29)(H,30,31)/t16?,19-,20+,21+,24+,25+,26-/m1/s1
• InChIKey: XWTLPRSYBCVQIV-FESRGZGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10R,11S,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[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: 164265743
• PubChem CID: 71753230

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9133084
• LogD (pH = 7.4): -0.50815886
• Log P: 2.1290743
• Molar Refractivity: 123.5856 cm^3
• Polarizability: 48.155064 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.2397993

PROPERTIES

Product Information

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