methyl 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]-2-phenylacetate

• ChemBase ID: 208609
• Molecular Formular: C32H40N2O5
• Molecular Mass: 532.6704
• Monoisotopic Mass: 532.29372239
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)c3ccccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CO/N=C/1\CC[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/C32H40N2O5/c1-5-32(37)18-15-26-24-12-11-22-19-23(13-16-30(22,2)25(24)14-17-31(26,32)3)34-39-20-27(35)33-28(29(36)38-4)21-9-7-6-8-10-21/h1,6-10,19,24-26,28,37H,11-18,20H2,2-4H3,(H,33,35)/t24-,25+,26+,28?,30+,31+,32-/m1/s1
• InChIKey: HVAIVUWZBFGAEB-OAJJOJMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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]-2-phenylacetate
• IUPAC Traditional name: methyl 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]-2-phenylacetate

Database IDs

• PubChem SID: 164264519
• PubChem CID: 71753206

CALCULATED PROPERTIES

• Acid pKa: 11.839865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.354349
• LogD (pH = 7.4): 4.359657
• Log P: 4.3597393
• Molar Refractivity: 148.2187 cm^3
• Polarizability: 57.969406 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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