SMA
Summary
| Name: | STIGMATELLIN A |
| Formula: | C30 H42 O7 |
| Formal charge: | 0 |
| Formula weight: | 514.65 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.2 | 2-[(3S,4S,5S,6S,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dimethoxy-3-methyl-8-oxidanyl-chromen-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12?,18-10+/t19-,21+,22-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | UZHDGDDPOPDJGM-WPPYOTIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H](\C=C\C=C\C(C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1 |
| SMILES | CACTVS | 3.370 | CO[CH](C=CC=CC(C)=CC)[CH](C)[CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC=C(C)C=CC=CC(C(C)C(C(C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC |
