36L
Summary
| Name: | (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione |
| Synonyms: | Rhizoxin |
| Formula: | C35 H47 N O8 |
| Formal charge: | 0 |
| Formula weight: | 609.75 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC2C(C=CC4OC4(C(O)CC(OC(=O)C=CCC(C1)C2)C(C)C(OC)C(=C\C=C\C(=C\c3nc(oc3)C)C)\C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1 |
| InChIKey | InChI | 1.03 | HZCHLCHTTHJHIL-OAMJKPACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]3C[C@@H](C\C=C\C(=O)O1)CC(=O)O3)\C(C)=C\C=C\C(C)=C\c4coc(C)n4 |
| SMILES | CACTVS | 3.385 | CO[CH]([CH](C)[CH]1C[CH](O)[C]2(C)O[CH]2C=C[CH](C)[CH]3C[CH](CC=CC(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc4coc(C)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc(co1)/C=C(\C)/C=C/C=C(\C)/[C@@H]([C@@H](C)[C@@H]2C[C@@H]([C@@]3([C@H](O3)/C=C/[C@H]([C@H]4C[C@@H](C/C=C/C(=O)O2)CC(=O)O4)C)C)O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc(co1)C=C(C)C=CC=C(C)C(C(C)C2CC(C3(C(O3)C=CC(C4CC(CC=CC(=O)O2)CC(=O)O4)C)C)O)OC |
