2-[2-({[(2R,14S,15S)-14-ethynyl-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: 192853
• Molecular Formular: C26H36N2O5S
• Molecular Mass: 488.63944
• Monoisotopic Mass: 488.23449326
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)CS)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C26H36N2O5S/c1-4-26(32)12-9-20-18-6-5-16-13-17(28-33-14-22(29)27-21(15-34)23(30)31)7-10-24(16,2)19(18)8-11-25(20,26)3/h1,13,18-21,32,34H,5-12,14-15H2,2-3H3,(H,27,29)(H,30,31)/t18?,19?,20?,21?,24-,25-,26+/m0/s1
• InChIKey: VCFBNEFNDQSRKH-WIAFXLKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,14S,15S)-14-ethynyl-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-({[(2R,14S,15S)-14-ethynyl-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: 164248763
• PubChem CID: 16397930

CALCULATED PROPERTIES

• Acid pKa: 3.2140324
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.9341036
• LogD (pH = 7.4): -0.46996477
• Log P: 2.1636066
• Molar Refractivity: 131.3119 cm^3
• Polarizability: 51.216232 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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