SO1
Summary
| Name: | [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPHA.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANOSYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7-METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)-CARBOXYLIC ACID |
| Synonyms: | SORDARIN |
| Formula: | C27 H42 O8 |
| Formal charge: | 0 |
| Formula weight: | 494.618 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(1-methylethyl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C53C4(COC1OC(C(OC)C(O)C1O)C)CC2C(C)CCC2C3(C=O)CC4CC5C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C[C@H](C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C(O)=O)C=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4CC([C@@]3([C@@]2(C4)C=O)C(=O)O)C(C)C)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)O)C(C)C)COC5C(C(C(C(O5)C)OC)O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H42O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h11,13-23,29-30H,6-10,12H2,1-5H3,(H,31,32)/t14-,15-,16+,17-,18-,19?,20+,21+,22-,23-,25+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | DIBGPTPYRVEPSP-OHFCZZTFSA-N |
