2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-sulfanylpropanoic acid

• ChemBase ID: 210556
• Molecular Formular: C26H38N2O6S
• Molecular Mass: 506.65472
• Monoisotopic Mass: 506.24505795
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)CS)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C26H38N2O6S/c1-15(29)26(33)11-8-20-18-5-4-16-12-17(28-34-13-22(30)27-21(14-35)23(31)32)6-9-24(16,2)19(18)7-10-25(20,26)3/h12,18-21,33,35H,4-11,13-14H2,1-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21?,24+,25+,26+/m1/s1
• InChIKey: IJZDOQVNDUAEQV-KPQDSSIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-sulfanylpropanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164266466
• PubChem CID: 71753243

CALCULATED PROPERTIES

• Acid pKa: 3.2278776
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.8176956
• LogD (pH = 7.4): -0.5860415
• Log P: 2.038851
• Molar Refractivity: 133.5176 cm^3
• Polarizability: 52.41213 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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