3-hydroxy-2-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]butanoic acid

• ChemBase ID: 201208
• Molecular Formular: C25H38N2O6
• Molecular Mass: 462.57902
• Monoisotopic Mass: 462.27298695
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(O)C)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(O)C)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C25H38N2O6/c1-14(28)22(23(31)32)26-21(30)13-33-27-16-8-10-24(2)15(12-16)4-5-17-18-6-7-20(29)25(18,3)11-9-19(17)24/h12,14,17-20,22,28-29H,4-11,13H2,1-3H3,(H,26,30)(H,31,32)/t14?,17?,18?,19?,20?,22?,24-,25-/m0/s1
• InChIKey: OLTUSUQAQZSEMW-SBIUYINGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257118
• PubChem CID: 71753171

CALCULATED PROPERTIES

• Acid pKa: 3.221592
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.06874482
• LogD (pH = 7.4): -1.3106506
• Log P: 1.2875282
• Molar Refractivity: 122.0783 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