2-[2-({[(1S,2R,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]acetic acid

• ChemBase ID: 210488
• Molecular Formular: C24H36N2O5
• Molecular Mass: 432.55304
• Monoisotopic Mass: 432.26242226
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(=O)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NCC(=O)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
• InChI: InChI=1S/C24H36N2O5/c1-22-9-6-16(26-31-14-20(27)25-13-21(28)29)12-15(22)4-5-17-18(22)7-10-23(2)19(17)8-11-24(23,3)30/h12,17-19,30H,4-11,13-14H2,1-3H3,(H,25,27)(H,28,29)/t17-,18+,19+,22+,23+,24+/m1/s1
• InChIKey: RGGRYYMGMOCEKP-PDUMRIMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,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]acetic acid
• IUPAC Traditional name: [2-({[(1S,2R,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]acetic acid

Database IDs

• PubChem SID: 164266398
• PubChem CID: 16403315

CALCULATED PROPERTIES

• Acid pKa: 3.1950812
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.41742787
• LogD (pH = 7.4): -0.9666988
• Log P: 1.652533
• Molar Refractivity: 116.2601 cm^3
• Polarizability: 45.573845 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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