2-[2-({[(1S,2R,10R,11S,14R,15S)-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: 209110
• Molecular Formular: C30H40N2O5
• Molecular Mass: 508.649
• Monoisotopic Mass: 508.29372239
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)Cc3ccccc3)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=NOCC(=O)NC(C(=O)O)Cc3ccccc3)CC[C@]12C
• InChI: InChI=1S/C30H40N2O5/c1-29-14-12-21(32-37-18-27(34)31-25(28(35)36)16-19-6-4-3-5-7-19)17-20(29)8-9-22-23-10-11-26(33)30(23,2)15-13-24(22)29/h3-7,17,22-26,33H,8-16,18H2,1-2H3,(H,31,34)(H,35,36)/t22-,23-,24-,25?,26+,29-,30-/m0/s1
• InChIKey: JLGXRFMSQCSQOK-OJUGDMTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1S,2R,10R,11S,14R,15S)-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-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: 164265020
• PubChem CID: 71753220

CALCULATED PROPERTIES

• Acid pKa: 3.9603016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5884635
• LogD (pH = 7.4): 1.0629553
• Log P: 3.75913
• Molar Refractivity: 140.7348 cm^3
• Polarizability: 55.136936 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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