Gemcitabine elaidate

C₂₇H₄₃F₂N₃O₅CAS 210829-30-4527.65 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ester Ether Primary amine

Properties

Molecular formula: C₂₇H₄₃F₂N₃O₅
Molar mass: 527.65 g/mol
Exact mass: 527.3171 Da
logP: 5.30Crippen estimate
Polar surface area: 116.7 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 18
Stereocentres: R, R, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

210829-30-4

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O

InChIKey

HESSNRGIEVBPRB-QDDPNBLJSA-N

InChI

InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Cp-4126 (lvt derivative of gemcitabine)

Work with Gemcitabine elaidate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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