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

• ChemBase ID: 208827
• Molecular Formular: C24H36N2O6
• Molecular Mass: 448.55244
• Monoisotopic Mass: 448.25733688
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C24H36N2O6/c1-23-9-7-15(26-32-13-21(29)25-19(12-27)22(30)31)11-14(23)3-4-16-17-5-6-20(28)24(17,2)10-8-18(16)23/h11,16-20,27-28H,3-10,12-13H2,1-2H3,(H,25,29)(H,30,31)/t16-,17-,18-,19?,20+,23-,24-/m0/s1
• InChIKey: DZPROHKVTKFBQP-AGCMPTKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[2-({[(1S,2R,10R,11S,14R,15S)-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: 3-hydroxy-2-[2-({[(1S,2R,10R,11S,14R,15S)-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: 164264737
• PubChem CID: 71753211

CALCULATED PROPERTIES

• Acid pKa: 3.1541407
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.43164837
• LogD (pH = 7.4): -1.7517505
• Log P: 0.8175857
• Molar Refractivity: 117.6595 cm^3
• Polarizability: 46.226734 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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