4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 185928
• Molecular Formular: C26H38N2O6
• Molecular Mass: 474.58972
• Monoisotopic Mass: 474.27298695
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CON=C1C=C2[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC2)(CC1)C
• Canonical SMILES: OC1CC(N(C1)C(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)C(=O)O
• InChI: InChI=1S/C26H38N2O6/c1-25-9-7-16(27-34-14-23(31)28-13-17(29)12-21(28)24(32)33)11-15(25)3-4-18-19-5-6-22(30)26(19,2)10-8-20(18)25/h11,17-22,29-30H,3-10,12-14H2,1-2H3,(H,32,33)/t17?,18?,19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: YTQVCBMLJUWKIU-PIGWZBLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[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)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164241838
• PubChem CID: 71753101

CALCULATED PROPERTIES

• Acid pKa: 3.2049692
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.18123242
• LogD (pH = 7.4): -1.5571283
• Log P: 1.0487245
• Molar Refractivity: 125.1228 cm^3
• Polarizability: 49.175156 Å^3
• Polar Surface Area: 119.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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