| CAS Number | 134590-88-8 |
| Catalog Number | AG009FGJ(AGN-PC-0PKBAK) |
| Chemical Name | Iso-FK-506 (iso-Tacrolimus) |
| IUPAC Name | (1R,9S,12S,15R,16E,19S,21S,22R,23R,25R)-1-hydroxy-12-[(E,2S,3S)-3-hydroxy-5-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-21,23-dimethoxy-17,19,25-trimethyl-15-prop-2-enyl-11,26-dioxa-4-azatricyclo[20.3.1.04,9]hexacos-16-ene-2,3,10,14-tetrone |
| InChI | InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-35(24-34(31)47)29(6)39(48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-33,35-40,46,48,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,35-,36-,37-,38+,39+,40+,44+/m0/s1 |
| InChI Key | YXGKFJMGANONSQ-JJHPLQLISA-N |
| Molecular Formula | C44H69NO12 |
| Molecular Weight | 804.0182 |
| SMILES | O[C@H]1[C@H](OC)C[C@H](/C=C([C@@H](O)[C@H](C)[C@@H](O2)CC([C@H](CC=C)/C=C(C)/C[C@H](C)C[C@H](OC)[C@](O3)([H])[C@@H](OC)C[C@@H](C)[C@]3(O)C(C(N4CCCC[C@H]4C2=O)=O)=O)=O)C)CC1 |
| Synonyms | 134590-88-8,
Iso-FK-506 (iso-Tacrolimus),
DTXSID30857882,
PUBCHEM_71749558,
[3S-[3R*[1R*,2R*,4(1S*,3S*,4S*)],6S*,10R*,12R*,13R*,14R*,16S*,17S*,24aR*]]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-17-hydroxy-3-[2-hydroxy-4-(4-hydroxy-3-methoxycyclohexyl)-1,3-dimethyl-3-butenyl]-12,14-dimethoxy-8,10,16-trimethyl-6-(2-propenyl)-13,17-epoxy-3H-pyrido[2,1-c][1,4]oxaazacycloheneicosine-1,5,18,19(4H,21H)-tetrone,
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