3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

• ChemBase ID: 191522
• Molecular Formular: C31H48N2O6
• Molecular Mass: 544.72262
• Monoisotopic Mass: 544.35123727
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C31H48N2O6/c1-29(2)17-19(11-14-38-29)25(16-28(36)37)32-27(35)18-39-33-21-9-12-30(3)20(15-21)5-6-22-23-7-8-26(34)31(23,4)13-10-24(22)30/h15,19,22-26,34H,5-14,16-18H2,1-4H3,(H,32,35)(H,36,37)/t19?,22?,23?,24?,25?,26?,30-,31-/m0/s1
• InChIKey: NPOPXVKWJITPDM-CLQCIDHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,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]propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,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]propanoic acid

Database IDs

• PubChem SID: 164247432
• PubChem CID: 16397674

CALCULATED PROPERTIES

• Acid pKa: 4.293338
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.2069595
• LogD (pH = 7.4): 0.50068355
• Log P: 3.1543875
• Molar Refractivity: 148.342 cm^3
• Polarizability: 58.41976 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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