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]-3-phenylpropanoic acid

• ChemBase ID: 210760
• 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)O)Cc4ccccc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)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(39)16-13-26-24-10-9-22-18-23(11-14-30(22,2)25(24)12-15-31(26,32)3)34-40-19-28(36)33-27(29(37)38)17-21-7-5-4-6-8-21/h4-8,18,24-27,39H,9-17,19H2,1-3H3,(H,33,36)(H,37,38)/t24-,25+,26+,27?,30+,31+,32+/m1/s1
• InChIKey: ZMPOEYZZEBDDGK-GWNDJXAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-3-phenylpropanoic acid
• IUPAC Traditional name: 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]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164266670
• PubChem CID: 71753246

CALCULATED PROPERTIES

• Acid pKa: 3.9445
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.6246068
• LogD (pH = 7.4): 1.0986899
• Log P: 3.8060422
• Molar Refractivity: 150.4103 cm^3
• Polarizability: 58.904697 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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