3-hydroxy-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]propanoic acid

• ChemBase ID: 210774
• Molecular Formular: C25H38N2O6
• Molecular Mass: 462.57902
• Monoisotopic Mass: 462.27298695
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)CO)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: OCC(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
• InChI: InChI=1S/C25H38N2O6/c1-23-9-6-16(27-33-14-21(29)26-20(13-28)22(30)31)12-15(23)4-5-17-18(23)7-10-24(2)19(17)8-11-25(24,3)32/h12,17-20,28,32H,4-11,13-14H2,1-3H3,(H,26,29)(H,30,31)/t17-,18+,19+,20?,23+,24+,25+/m1/s1
• InChIKey: XTKJCJCPPRSNNR-JOAQFMEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-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]propanoic acid
• IUPAC Traditional name: 3-hydroxy-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]propanoic acid

Database IDs

• PubChem SID: 164266684
• PubChem CID: 16403480

CALCULATED PROPERTIES

• Acid pKa: 3.1285162
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.15045296
• LogD (pH = 7.4): -1.4712244
• Log P: 1.1509314
• Molar Refractivity: 122.2977 cm^3
• Polarizability: 48.059162 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