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Tacrolimus anhydrous 8-epimer

CAT: 0931-T71048-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T71048-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129212-35-7
Target
Phosphatase, Others
Related Pathways
Others, Metabolism
Bioactivity
Tacrolimus anhydrous 8-epimer is a new l-pipecolic acid macrolide lactone, an important immunosuppressive drug that blocks T cell proliferation in vitro by inhibiting the generation of several lymphokines, especially IL-2.
Smiles
O(C)[C@@H]1[C@@]2(O[C@](O)([C@H](C)C1)C(=O)C(=O)N3[C@](C(=O)O[C@H](\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)[C@H](C)[C@@H](O)CC(=O)[C@@H](CC=C)/C=C(\C)/C[C@H](C)C[C@@H]2OC)(CCCC3)[H])[H]
Molecular Formula
C44H69NO12
Molecular Weight
804.02
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tacrolimus anhydrous 8-epimer
CAS Number129212-35-7
PubChem CID13006299
IUPAC Name(1R,9S,12S,13R,14S,17S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular FormulaC44H69NO12
Molecular Weight804.0
XLogP2.7
Topological Polar Surface Area178
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count57
Formal Charge0
Complexity1480
SMILES
C[C@@H]1C[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](CC(=O)[C@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
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)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31-,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey
QJJXYPPXXYFBGM-NCGCDJFJSA-N
Chemical Structure
2D Structure
2D structure of Tacrolimus anhydrous 8-epimer
CAS: 129212-35-7
CID: 13006299
Formula: C44H69NO12
MW: 804.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight804.0
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass803.48197664
Monoisotopic Mass803.48197664
Topological Polar Surface Area178 Ų
Heavy Atom Count57
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19208338-01Tacrolimus anhydrous 8-epimer
HY-Z8754-01Tacrolimus 8-epimer
100795Tacrolimus anhydrous
AR-T01022-01Tacrolimus C4-epimer Diene
RM-T031208-01Tacrolimus 19-Epimer; Tacrolimus EP Impurity G
AR-A02614-01Ascomycin 19-Epimer (Tacrolimus EP Impurity B)
AR-T01025-01Tacrolimus Impurity 8
AR-T01010-018-epi Tacrolimus
RM-T031211-018-Epi Tacrolimus; Tacrolimus EP Impurity D
CS-O-582238-epi-Tacrolimus-13CD2

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