2-[2-({[(1S,2R,10R,11S,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-hydroxypropanoic acid

• ChemBase ID: 210797
• Molecular Formular: C26H36N2O6
• Molecular Mass: 472.57384
• Monoisotopic Mass: 472.25733688
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: OCC(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#C)C)C
• InChI: InChI=1S/C26H36N2O6/c1-4-26(33)12-9-20-18-6-5-16-13-17(28-34-15-22(30)27-21(14-29)23(31)32)7-10-24(16,2)19(18)8-11-25(20,26)3/h1,13,18-21,29,33H,5-12,14-15H2,2-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21?,24+,25+,26-/m1/s1
• InChIKey: LFHYHJHRXQUQHI-SLRMZCFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,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-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-({[(1S,2R,10R,11S,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-hydroxypropanoic acid

Database IDs

• PubChem SID: 164266707
• PubChem CID: 71753247

CALCULATED PROPERTIES

• Acid pKa: 3.124804
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.27910516
• LogD (pH = 7.4): -1.5999552
• Log P: 1.0289503
• Molar Refractivity: 125.1293 cm^3
• Polarizability: 48.805496 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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