SMQ
Summary
| Name: | SIMOCYCLINONE C4 |
| Formula: | C37 H38 O15 |
| Formal charge: | 0 |
| Formula weight: | 722.689 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-4-O-acetyl-1,5-anhydro-3-O-(9-carboxynonanoyl)-2,6-dideoxy-1-[(4aR,6S,6aS,7S,12aS,12bR)-4a,6,7,8,12b-pentahydroxy-3-methyl-1,12-dioxo-1,4,4a,5,6,7,12,12b-octahydro-6a,12a-epoxytetraphen-9-yl]-D-arabino-hexitol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCCCCCC(=O)OC1CC(OC(C)C1OC(=O)C)c6ccc5C(=O)C34OC4(C(O)CC2(O)CC(=CC(=O)C23O)C)C(O)c5c6O |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(O)=O)[C@@H]1OC(C)=O)c2ccc3C(=O)[C@@]45O[C@@]4([C@@H](O)C[C@]6(O)CC(=CC(=O)[C@]56O)C)[C@@H](O)c3c2O |
| SMILES | CACTVS | 3.352 | C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(O)=O)[CH]1OC(C)=O)c2ccc3C(=O)[C]45O[C]4([CH](O)C[C]6(O)CC(=CC(=O)[C]56O)C)[CH](O)c3c2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)C=C\C=C\C=C\C=C\C(=O)O)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C37H38O15/c1-18-14-25(39)36(48)34(47,16-18)17-26(40)35-33(46)29-22(32(45)37(35,36)52-35)13-12-21(30(29)44)23-15-24(31(19(2)49-23)50-20(3)38)51-28(43)11-9-7-5-4-6-8-10-27(41)42/h4-14,19,23-24,26,31,33,40,44,46-48H,15-17H2,1-3H3,(H,41,42)/b6-4+,7-5+,10-8+,11-9+/t19-,23-,24-,26+,31-,33+,34-,35+,36-,37-/m1/s1 |
| InChIKey | InChI | 1.03 | FTHVOUWMLYLIFE-WSOZGFGQSA-N |
