QWP
Summary
| Name: | mithramycin |
| Synonyms: | (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1-> 3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose |
| Formula: | C52 H76 O24 |
| Formal charge: | 0 |
| Formula weight: | 1085.145 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-2-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-[(1~{S},3~{S},4~{R})-1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-7-methyl-6-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-8,9-bis(oxidanyl)-3,4-dihydro-2~{H}-anthracen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(C)(O)C(O)C(C)OC1OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)OC4C(Cc5c(C4=O)c(O)c6c(c5)cc(c(c6O)C)OC7CC(C(C(O7)C)O)OC8OC(C)C(O)C(C8)O)C(C(=O)C(C(C)O)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 |
| InChIKey | InChI | 1.03 | CFCUWKMKBJTWLW-BKHRDMLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C)O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)[CH](O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@@H]([C@H](O6)C)O)(C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C(C(C)O)O)OC)OC4CC(C(C(O4)C)O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)(C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)O |
