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-phenylbutanoic acid

• ChemBase ID: 210405
• Molecular Formular: C32H42N2O5
• Molecular Mass: 534.68628
• Monoisotopic Mass: 534.30937245
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(CC(=O)O)c3ccccc3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C32H42N2O5/c1-30-14-11-24(34-39-20-28(35)33-19-22(17-29(36)37)21-7-5-4-6-8-21)18-23(30)9-10-25-26(30)12-15-31(2)27(25)13-16-32(31,3)38/h4-8,11,14,18,22,25-27,38H,9-10,12-13,15-17,19-20H2,1-3H3,(H,33,35)(H,36,37)/t22?,25?,26?,27?,30-,31-,32-/m0/s1
• InChIKey: ZPXHVNPZTXFIOI-UANVGLMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-phenylbutanoic acid
• IUPAC Traditional name: 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-phenylbutanoic acid

Database IDs

• PubChem SID: 164266315
• PubChem CID: 16403279

CALCULATED PROPERTIES

• Acid pKa: 4.4220276
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1122854
• LogD (pH = 7.4): 1.406506
• Log P: 3.8844578
• Molar Refractivity: 151.3744 cm^3
• Polarizability: 58.572426 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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