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

• ChemBase ID: 220995
• Molecular Formular: C28H42N2O6S
• Molecular Mass: 534.70788
• Monoisotopic Mass: 534.27635807
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)O)CCSC)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C28H42N2O6S/c1-17(31)28(35)13-9-22-20-6-5-18-15-19(7-11-26(18,2)21(20)8-12-27(22,28)3)30-36-16-24(32)29-23(25(33)34)10-14-37-4/h15,20-23,35H,5-14,16H2,1-4H3,(H,29,32)(H,33,34)/t20?,21?,22?,23?,26-,27-,28-/m0/s1
• InChIKey: NDTASAZCTGYCNE-ZHFPEZQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,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]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[2-({[(2R,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]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164276905
• PubChem CID: 71753323

CALCULATED PROPERTIES

• Acid pKa: 3.9221153
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5787117
• LogD (pH = 7.4): 0.07622355
• Log P: 2.7703102
• Molar Refractivity: 142.88 cm^3
• Polarizability: 56.083794 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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