818
Summary
| Name: | 18-HYDROXYASCOMYCIN |
| Synonyms: | L-685,818 |
| Formula: | C43 H69 N O13 |
| Formal charge: | 0 |
| Formula weight: | 808.007 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,4R,5S,8R,9E,11S,12R,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,11,19-trihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(C(O)C(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC |
| SMILES | CACTVS | 3.341 | CC[CH]1C=C(C)[CH](O)[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[CH](C4)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1\C=C(\[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)/C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | NOQNPBXNHMZMTC-UGTSZWOVSA-N |
