HEH
Summary
| Name: | HEDAMYCIN |
| Formula: | C41 H52 N2 O11 |
| Formal charge: | 2 |
| Formula weight: | 748.858 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S,4S,6R)-6-{8-[(2R,4R,5S,6R)-4-(dimethylammonio)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-[(2S,2'R,3R,3'S)-3,3'-dimethyl-2,2'-bioxir-3-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-10-yl}-3-hydroxy-N,N,2,4-tetramethyltetrahydro-2H-pyran-4-aminium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,6R)-6-[10-[(2R,4S,5S,6S)-4-dimethylazaniumyl-5-hydroxy-4,6-dimethyl-oxan-2-yl]-11-hydroxy-5-methyl-2-[(2R,3S)-2-methyl-3-[(2R,3S)-3-methyloxiran-2-yl]oxiran-2-yl]-4,7,12-trioxo-naphtho[7,6-h]chromen-8-yl]-3-hydroxy-2-methyl-oxan-4-yl]-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1c(cc(c(O)c1C(=O)c4c2cc(c3C(=O)C=C(Oc34)C6(OC6C5OC5C)C)C)C7OC(C)C(O)C(C)(C7)[NH+](C)C)C8OC(C)C(O)C([NH+](C)C)C8 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c2cc([C@H]3C[C@@](C)([C@H](O)[C@H](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C@]7(C)O[C@H]7[C@@H]8O[C@H]8C |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](C[CH]([CH]1O)[NH+](C)C)c2cc([CH]3C[C](C)([CH](O)[CH](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C]7(C)O[CH]7[CH]8O[CH]8C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(c3c1C(=O)C=C(O3)[C@]4([C@@H](O4)[C@H]5[C@@H](O5)C)C)C(=O)c6c(c(cc(c6O)[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)[NH+](C)C)[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)[NH+](C)C)C2=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc2c(c3c1C(=O)C=C(O3)C4(C(O4)C5C(O5)C)C)C(=O)c6c(c(cc(c6O)C7CC(C(C(O7)C)O)(C)[NH+](C)C)C8CC(C(C(O8)C)O)[NH+](C)C)C2=O |
| InChI | InChI | 1.03 | InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2/t17-,18+,19+,23-,25-,26-,32-,36-,38-,39+,40+,41+/m1/s1 |
| InChIKey | InChI | 1.03 | RZOFHOWMWMTHDX-KCOMYAKUSA-P |
