RPX
Summary
| Name: | C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG |
| Synonyms: | RAPX |
| Formula: | C52 H77 N O13 |
| Formal charge: | 0 |
| Formula weight: | 924.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,6R,8S,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-21-ethoxy-9,27-dihydroxy-3-[(1R)-2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-10-methoxy-6,8,12,14,20,26-hexamethyl-7,8,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-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(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)Cc1ccc(O)c(OC)c1)CC(=O)C(C)CC(C)C(O)C2OC)CCCC3)C(CC4)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)Cc4ccc(O)c(OC)c4 |
| SMILES | CACTVS | 3.341 | CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)C[CH](C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C1C)[CH](C)Cc4ccc(O)c(OC)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCO[C@H]/1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](CC([C@H]([C@H](C(=O)[C@@H](C[C@@H](\C=C\C=C\C=C1/C)C)C)OC)O)C)C)[C@H](C)Cc4ccc(c(c4)OC)O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(CC(C(C(C(=O)C(CC(C=CC=CC=C1C)C)C)OC)O)C)C)C(C)Cc4ccc(c(c4)OC)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C52H77NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,21,23,28,31,33-37,39-40,43-44,47-48,54,57,61H,11,15-16,19-20,22,24-27,29-30H2,1-10H3/b14-12+,17-13+,32-18+/t31-,33-,34-,35-,36+,37-,39+,40+,43+,44+,47-,48+,52-/m1/s1 |
| InChIKey | InChI | 1.03 | LMDKAEWBVKHXMN-NPIHNTSJSA-N |
