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

• ChemBase ID: 210293
• Molecular Formular: C32H42N2O6
• Molecular Mass: 550.68568
• Monoisotopic Mass: 550.30428707
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)OC)c4ccccc4)CC3)CC1)C)CC2)(C(=O)C)O)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@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C32H42N2O6/c1-20(35)32(38)17-14-26-24-11-10-22-18-23(12-15-30(22,2)25(24)13-16-31(26,32)3)34-40-19-27(36)33-28(29(37)39-4)21-8-6-5-7-9-21/h5-9,18,24-26,28,38H,10-17,19H2,1-4H3,(H,33,36)/t24-,25+,26+,28?,30+,31+,32+/m1/s1
• InChIKey: PTNIEZIDVYVAQH-BOMMIHPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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,14R,15S)-14-acetyl-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: 164266203
• PubChem CID: 71753238

CALCULATED PROPERTIES

• Acid pKa: 11.783681
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.237906
• LogD (pH = 7.4): 4.2435546
• Log P: 4.2436433
• Molar Refractivity: 150.4244 cm^3
• Polarizability: 59.151005 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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