VA0
Summary
| Name: | Rifamycin S |
| Synonyms: | (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
| Formula: | C37 H45 N O12 |
| Formal charge: | 0 |
| Formula weight: | 695.753 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
| OpenEye OEToolkits | 2.0.7 | [(4~{Z},6~{Z},8~{S},9~{S},10~{R},11~{R},12~{R},13~{S},14~{R},15~{S},16~{E},19~{S})-15-methoxy-4,8,10,12,14,19,28-heptamethyl-9,11,27-tris(oxidanyl)-3,20,23,25-tetrakis(oxidanylidene)-18,30-dioxa-2-azatetracyclo[17.6.5.0^{21,29}.0^{22,26}]triaconta-1(24),4,6,16,21,26,28-heptaen-13-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)OC1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C |
| InChI | InChI | 1.06 | InChI=1S/C37H45NO12/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/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10?,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 |
| InChIKey | InChI | 1.06 | BTVYFIMKUHNOBZ-YVIRQOHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)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 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C\C=C(/C(=O)NC(=CC3=O)C2=O)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=CC3=O)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O |
