2,5-dioxopyrrolidin-1-yl 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetate

• ChemBase ID: 209043
• Molecular Formular: C26H36N2O6
• Molecular Mass: 472.57384
• Monoisotopic Mass: 472.25733688
• SMILES: N1(C(=O)CCC1=O)OC(=O)CO/N=C\1/C=C2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@](CC4)(O)C)(CC3)C)CC2)(CC1)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C26H36N2O6/c1-24-11-8-17(27-33-15-23(31)34-28-21(29)6-7-22(28)30)14-16(24)4-5-18-19(24)9-12-25(2)20(18)10-13-26(25,3)32/h14,18-20,32H,4-13,15H2,1-3H3/t18-,19+,20+,24+,25+,26+/m1/s1
• InChIKey: JNTPTHFPUSDLKD-COJLFNMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetate

Database IDs

• PubChem SID: 164264953
• PubChem CID: 16402569

CALCULATED PROPERTIES

• Acid pKa: 17.70195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8775036
• LogD (pH = 7.4): 2.8809648
• Log P: 2.881009
• Molar Refractivity: 124.0104 cm^3
• Polarizability: 48.879166 Å^3
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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