methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

• ChemBase ID: 210480
• Molecular Formular: C32H42N2O5
• Molecular Mass: 534.68628
• Monoisotopic Mass: 534.30937245
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)OC)c5ccccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C32H42N2O5/c1-20(35)25-12-13-26-24-11-10-22-18-23(14-16-31(22,2)27(24)15-17-32(25,26)3)34-39-19-28(36)33-29(30(37)38-4)21-8-6-5-7-9-21/h5-9,18,24-27,29H,10-17,19H2,1-4H3,(H,33,36)/t24-,25+,26-,27-,29?,31-,32+/m0/s1
• InChIKey: UDTIWETZANRPHP-LAOVBPDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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,10S,11S,14S,15S)-14-acetyl-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: 164266390
• PubChem CID: 71753239

CALCULATED PROPERTIES

• Acid pKa: 11.839865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9839153
• LogD (pH = 7.4): 4.9909635
• Log P: 4.9910684
• Molar Refractivity: 149.0244 cm^3
• Polarizability: 58.518562 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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