0DV
Summary
| Name: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrod icyclopenta[a,d][8]annulen-4-yl alpha-D-gulopyranoside |
| Synonyms: | Fusicoccin H |
| Formula: | C26 H42 O8 |
| Formal charge: | 0 |
| Formula weight: | 482.607 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-gulopyranoside |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C3C1=C(C(C)C)CCC1(C=C2C(CO)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO |
| InChI | InChI | 1.03 | InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21+,22-,23-,24-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | FQPATHNUIPAADA-HLKPNAMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]4CC[C@H](CO)/C4=C/[C@@]2(C)CC1 |
| SMILES | CACTVS | 3.370 | CC(C)C1=C2[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](C)[CH]4CC[CH](CO)C4=C[C]2(C)CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)CO |
