4-[2-({[(5Z)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 220866
• Molecular Formular: C29H44N2O6
• Molecular Mass: 516.66946
• Monoisotopic Mass: 516.31993714
• SMILES: C12(C(C3C(C4(C(=C/C(=N\OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CO/N=C\1/CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C29H44N2O6/c1-17(32)21-8-9-22-20-7-6-18-14-19(10-12-28(18,4)23(20)11-13-29(21,22)5)31-37-15-24(33)30-16-27(2,3)25(34)26(35)36/h14,20-23,25,34H,6-13,15-16H2,1-5H3,(H,30,33)(H,35,36)/b31-19-
• InChIKey: KYQOCZOBSFPCRB-DXJNIWACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[(5Z)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-[2-({[(5Z)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 164276776
• PubChem CID: 42648685

CALCULATED PROPERTIES

• Acid pKa: 3.3435159
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5829662
• LogD (pH = 7.4): 0.12800923
• Log P: 2.7367222
• Molar Refractivity: 139.5597 cm^3
• Polarizability: 54.854073 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds