587
Summary
| Name: | C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN |
| Synonyms: | L-709,587 |
| Formula: | C52 H76 N2 O13 |
| Formal charge: | 0 |
| Formula weight: | 937.165 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-14,16-dimethoxy-3-[(E)-2-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-methylethenyl]-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=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)C)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(C(O)C(CC(OC)C6OC5(O)C(C)CC6OC)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](Oc5ccc6n(C)ccc6c5)[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](Oc5ccc6n(C)ccc6c5)[CH](C4)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1C=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)Oc5ccc6c(c5)ccn6C)/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)Oc5ccc6c(c5)ccn6C)C)O)C)OC)OC)C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1 |
| InChIKey | InChI | 1.03 | APSPCHLQXFEUHG-CPBVNLROSA-N |
