ARD
Summary
| Name: | C15-(R)-METHYLTHIENYL RAPAMYCIN |
| Synonyms: | RAPAMYCIN IMMUNOSUPPRESSANT DRUG |
| Formula: | C55 H81 N O12 S |
| Formal charge: | 0 |
| Formula weight: | 980.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21R,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10-methoxy-6,8,12,14,20,26-hexamethyl-21-(5-methylthiophen-2-yl)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2C(=O)C5(OC(CC(c1sc(cc1)C)C(=CC=CC=CC(C)CC(C(=O)C(OC)C(O)C(=CC(C(=O)CC(OC(=O)C3N2CCCC3)C(C)CC4CCC(O)C(OC)C4)C)C)C)C)CCC5C)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)c5sc(C)cc5 |
| SMILES | CACTVS | 3.341 | CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)c5sc(C)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H](CC(=O)[C@@H](\C=C(\[C@H]([C@H](C(=O)[C@@H](C[C@@H](\C=C\C=C\C=C2/C)C)C)OC)O)/C)C)[C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(s1)C2CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C2C)C)C)OC)O)C)C)C(C)CC5CCC(C(C5)OC)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C55H81NO12S/c1-32-16-12-11-13-17-33(2)42(48-24-20-39(8)69-48)30-41-22-19-38(7)55(64,68-41)52(61)53(62)56-25-15-14-18-43(56)54(63)67-46(35(4)28-40-21-23-44(57)47(29-40)65-9)31-45(58)34(3)27-37(6)50(60)51(66-10)49(59)36(5)26-32/h11-13,16-17,20,24,27,32,34-36,38,40-44,46-47,50-51,57,60,64H,14-15,18-19,21-23,25-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,40+,41+,42-,43+,44-,46+,47-,50-,51+,55-/m1/s1 |
| InChIKey | InChI | 1.03 | SDSGJAIFUCCAOV-MSLSVLDMSA-N |
