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-methylpentanoic acid

• ChemBase ID: 208571
• Molecular Formular: C29H42N2O5
• Molecular Mass: 498.65418
• Monoisotopic Mass: 498.30937245
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(CC)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CCC(C(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)C
• InChI: InChI=1S/C29H42N2O5/c1-6-18(3)25(26(33)34)30-24(32)17-36-31-20-10-13-27(4)19(16-20)8-9-21-22(27)11-14-28(5)23(21)12-15-29(28,35)7-2/h2,16,18,21-23,25,35H,6,8-15,17H2,1,3-5H3,(H,30,32)(H,33,34)/t18?,21-,22+,23+,25?,27+,28+,29-/m1/s1
• InChIKey: INPMONBEAXDEKQ-CVQDOTJJSA-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-methylpentanoic 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-methylpentanoic acid

Database IDs

• PubChem SID: 164264481
• PubChem CID: 71753204

CALCULATED PROPERTIES

• Acid pKa: 3.9974465
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.4753706
• LogD (pH = 7.4): 0.91781193
• Log P: 3.623153
• Molar Refractivity: 137.1822 cm^3
• Polarizability: 53.664513 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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