GDF

Vinorelbine

Created: 2020-08-19
Last modified:  2021-08-04

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Chemical Details

Formal Charge0
Atom Count111
Chiral Atom Count9
Bond Count119
Aromatic Bond Count16
2D diagram of GDF

Chemical Component Summary

NameVinorelbine
FormulaC45 H54 N4 O8
Molecular Weight778.932
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC1=C[CH]2C[N](C1)Cc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCC1=CC2CC(c3c(c4ccccc4[nH]3)CN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC
Canonical SMILESCACTVS3.385 CCC1=C[C@@H]2C[N@](C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CCC1=C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)C[N@](C2)C1)(c5cc6c(cc5OC)N([C@H]7[C@]68CC[N@@]9C8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC
InChIInChI1.03 InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38-,39+,42+,43+,44-,45-/m0/s1
InChIKeyInChI1.03 GBABOYUKABKIAF-SULIYOFUSA-N

Related Resource References

Resource NameReference
PubChem 73265388
ChEMBL CHEMBL3545879