XT1
Summary
| Name: | (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid |
| Synonyms: | DINOPHYSISTOXIN-1 |
| Formula: | C45 H70 O13 |
| Formal charge: | 0 |
| Formula weight: | 819.029 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid |
| OpenEye OEToolkits | 1.6.1 | (2R)-3-[(2S,5R,6R,8S)-8-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-2-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxy-butyl]-4-hydroxy-3-methylidene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5C)CC6)C)C(O)CC7 |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H]1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C |
| SMILES | CACTVS | 3.352 | C[CH]1CC[C]2(OCCC[CH]2C)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[CH](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1CC[C@]2([C@@H](CCCO2)C)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O |
| InChI | InChI | 1.03 | InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1 |
| InChIKey | InChI | 1.03 | CLBIEZBAENPDFY-HNXGFDTJSA-N |
