RFV
rifamycin SV
Created: | 2014-01-30 |
Last modified: | 2014-05-07 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 99 |
Chiral Atom Count | 10 |
Bond Count | 102 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | rifamycin SV |
Systematic Name (OpenEye OEToolkits) | n/a |
Formula | C37 H49 N O12 |
Molecular Weight | 699.784 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OC4C(C)C(OC)C=COC3(Oc2c(c(O)c1c(O)c(cc(O)c1c2C3O)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C4C)C)C)C)C |
SMILES | CACTVS | 3.385 | CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)cc(O)c4c3[CH]2O |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c2c3c(cc(c2O)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(c3c1O4)O)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)O |
Canonical SMILES | CACTVS | 3.385 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)cc(O)c4c3[C@H]2O |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c2c3c(cc(c2O)NC(=O)C(=C/C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4([C@@H](c3c1O4)O)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)O |
InChI | InChI | 1.03 | InChI=1S/C37H49NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,35,40-45H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,35+,37-/m0/s1 |
InChIKey | InChI | 1.03 | OUOULRWGQDSKTQ-ZVFQNIRDSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 134693795 |