2-[2-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 187495
• Molecular Formular: C32H42N2O8
• Molecular Mass: 582.68448
• Monoisotopic Mass: 582.29411631
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc4ccccc4)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)O)Cc3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C32H42N2O8/c1-30-12-10-21(34-42-18-27(38)33-24(29(39)40)14-19-6-4-3-5-7-19)15-20(30)8-9-22-23-11-13-32(41,26(37)17-35)31(23,2)16-25(36)28(22)30/h3-7,15,22-25,28,35-36,41H,8-14,16-18H2,1-2H3,(H,33,38)(H,39,40)/t22?,23?,24?,25?,28?,30-,31-,32-/m0/s1
• InChIKey: KLVFPBQMCBMXDO-LPGVBUGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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-({[(2R,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-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: 164243405
• PubChem CID: 71753113

CALCULATED PROPERTIES

• Acid pKa: 3.9224222
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.4991133
• LogD (pH = 7.4): -1.0273492
• Log P: 1.6954314
• Molar Refractivity: 153.705 cm^3
• Polarizability: 60.19627 Å^3
• Polar Surface Area: 165.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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