GDF
Vinorelbine
Created: | 2020-08-19 |
Last modified: | 2021-08-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 111 |
Chiral Atom Count | 9 |
Bond Count | 119 |
Aromatic Bond Count | 16 |
Chemical Component Summary | |
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Name | Vinorelbine |
Formula | C45 H54 N4 O8 |
Molecular Weight | 778.932 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | CCC1=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 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=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 SMILES | CACTVS | 3.385 | 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 SMILES | OpenEye OEToolkits | 2.0.7 | 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 |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | GBABOYUKABKIAF-SULIYOFUSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 73265388 |
ChEMBL | CHEMBL3545879 |