2-[2-({[(2R,15S)-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: 198695
• Molecular Formular: C24H36N2O5S
• Molecular Mass: 464.61804
• Monoisotopic Mass: 464.23449326
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CS)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C24H36N2O5S/c1-23-9-7-15(26-31-12-21(28)25-19(13-32)22(29)30)11-14(23)3-4-16-17-5-6-20(27)24(17,2)10-8-18(16)23/h11,16-20,27,32H,3-10,12-13H2,1-2H3,(H,25,28)(H,29,30)/t16?,17?,18?,19?,20?,23-,24-/m0/s1
• InChIKey: BFZQLSPWJPPRJJ-TTZXZBAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-3-sulfanylpropanoic acid
• IUPAC Traditional name: 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]-3-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164254605
• PubChem CID: 71753155

CALCULATED PROPERTIES

• Acid pKa: 3.2472792
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.78140455
• LogD (pH = 7.4): -0.6217589
• Log P: 1.9887183
• Molar Refractivity: 123.8421 cm^3
• Polarizability: 48.635162 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