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

• ChemBase ID: 212148
• Molecular Formular: C25H34N2O6
• Molecular Mass: 458.54726
• Monoisotopic Mass: 458.24168682
• SMILES: N1(C(=O)CCC1=O)OC(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC2)(CC1)C
• Canonical SMILES: OC1CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)ON3C(=O)CCC3=O)/CC[C@]12C
• InChI: InChI=1S/C25H34N2O6/c1-24-11-9-16(26-32-14-23(31)33-27-21(29)7-8-22(27)30)13-15(24)3-4-17-18-5-6-20(28)25(18,2)12-10-19(17)24/h13,17-20,28H,3-12,14H2,1-2H3/b26-16-/t17?,18?,19?,20?,24-,25-/m0/s1
• InChIKey: ZORLAUXHJZVUJM-NRIYVGDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268058
• PubChem CID: 16404284

CALCULATED PROPERTIES

• Acid pKa: 17.70195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5963874
• LogD (pH = 7.4): 2.6003814
• Log P: 2.6004324
• Molar Refractivity: 119.3722 cm^3
• Polarizability: 47.04657 Å^3
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Rare Derivatives of Natural Compounds