Summary
| Name: | Digitonin |
| Synonyms: | (2S,3S,4aR,5'R,6aR,8S,8aS,10S,11S,11aS,12R,14aS,14bS)-2,8-dihydroxy-5',11,12,14b-tetramethyloctadecahydrospiro[naphtho[1',2':6,7]cyclonona[1,2-b]furan-10,2'-oxan]-3-yl beta-D-idopyranosyl-(1-> 3)-beta-L-glucopyranosyl-(1->2)-[alpha-D-lyxopyranosyl-(1->3)]-alpha-L-gulopyranosyl-(1->4)-beta-D-glucopyranoside |
| Formula: | C56 H92 O29 |
| Formal charge: | 0 |
| Formula weight: | 1229.312 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2alpha,3beta,5alpha,8alpha,10alpha,13alpha,15beta,16beta,20R,22S,25R)-2,15-dihydroxyspirostan-3-yl beta-D-idopyranosyl-(1->3)-beta-L-glucopyranosyl-(1->2)-[beta-D-ribopyranosyl-(1->3)]-beta-L-idopyranosyl-(1->4)-beta-D-galactopyranoside |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(1~{S},2~{R},3~{S},4~{S},5'~{R},6~{S},7~{R},8~{S},9~{R},12~{S},13~{S},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxan-3-yl]oxy-5-oxidanyl-4-[(2~{S},3~{R},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC%11CCC1(C(C2C(O1)C(C3C4C(CCC23C)C5(C(CC4)CC(C(C5)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC%10C(C(C(C(O%10)CO)O)O)O)O)O)O)C)O)C)OC%11 |
| InChI | InChI | 1.03 | InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54+,55+,56+/m1/s1 |
| InChIKey | InChI | 1.03 | UVYVLBIGDKGWPX-WARWRJHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@]2(OC1)O[C@@H]3[C@@H](O)[C@@H]4[C@H]5CC[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@H]8O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@@H](O)[C@H]9O)[C@H]8O[C@H]%10O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]%11O)[C@@H]%10O)[C@H](O)[C@H]7O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@@]4(C)[C@@H]3[C@H]2C |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC[C@]2([C@@H]([C@@H]3[C@H](O2)[C@H]([C@H]4[C@]3(CC[C@H]5[C@@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O[C@H]2[C@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 |
