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-methylbutanoic acid

• ChemBase ID: 208670
• Molecular Formular: C28H40N2O5
• Molecular Mass: 484.6276
• Monoisotopic Mass: 484.29372239
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(C)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=NOCC(=O)NC(C(=O)O)C(C)C)CC[C@]12C
• InChI: InChI=1S/C28H40N2O5/c1-6-28(34)14-11-22-20-8-7-18-15-19(9-12-26(18,4)21(20)10-13-27(22,28)5)30-35-16-23(31)29-24(17(2)3)25(32)33/h1,15,17,20-22,24,34H,7-14,16H2,2-5H3,(H,29,31)(H,32,33)/t20-,21+,22+,24?,26+,27+,28-/m1/s1
• InChIKey: HQERXKITKAPPQZ-FSBSCBQNSA-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-methylbutanoic 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-methylbutanoic acid

Database IDs

• PubChem SID: 164264580
• PubChem CID: 71753207

CALCULATED PROPERTIES

• Acid pKa: 3.9383395
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9612007
• LogD (pH = 7.4): 0.44128713
• Log P: 3.1435041
• Molar Refractivity: 132.5812 cm^3
• Polarizability: 51.827385 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