2-hydroxy-4-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid

• ChemBase ID: 208833
• Molecular Formular: C28H42N2O6
• Molecular Mass: 502.64288
• Monoisotopic Mass: 502.30428707
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(C(C(=O)O)O)(C)C)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C28H42N2O6/c1-25(2,23(32)24(33)34)16-29-22(31)15-36-30-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-28(27,5)35/h8,11,14,19-21,23,32,35H,6-7,9-10,12-13,15-16H2,1-5H3,(H,29,31)(H,33,34)/t19?,20?,21?,23?,26-,27-,28-/m0/s1
• InChIKey: XZFSKAUTOQNPFT-GMOGYIAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-hydroxy-4-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 164264743
• PubChem CID: 16402454

CALCULATED PROPERTIES

• Acid pKa: 3.4621596
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.0694337
• LogD (pH = 7.4): -0.37623814
• Log P: 2.0612772
• Molar Refractivity: 137.0157 cm^3
• Polarizability: 53.315956 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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