GEMCITABINE ELAIDATE

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Synonyms
Status
Molecule Category Free-form
UNII 231C73W7LG
EPA CompTox DTXSID00175308

Structure

InChI Key HESSNRGIEVBPRB-QDDPNBLJSA-N
Smiles CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H43F2N3O5
Molecular Weight 527.65
AlogP 5.3
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 116.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3039516
DrugBank DB12564
FDA SRS 231C73W7LG
PubChem 9828310
SureChEMBL SCHEMBL582034
ZINC ZINC000014208575
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