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Pimecrolimus

CAT: 0931-T2648-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T2648-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137071-32-0
Target
Phosphatase
Related Pathways
Metabolism
Purity
0.9987
Bioactivity
Pimecrolimus (SDZ-ASM 981), a calcineurin inhibitor immunosuppressant, binds to the receptor macrophilin-12 (FKBP-12) forming a complex that blocks the calcium-dependent signal transduction cascade mediated by calcineurin.
Smiles
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])([C@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC
Molecular Formula
C43H68ClNO11
Molecular Weight
810.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pimecrolimus

Pimecrolimus is a lactam and a macrolide.

CAS Number137071-32-0
PubChem CID6509979
IUPAC Name(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular FormulaC43H68ClNO11
Molecular Weight810.4
XLogP3.8
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count56
Formal Charge0
Complexity1440
SMILES
CC[C@@H]1/C=C(/C[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)Cl)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChIKey
KASDHRXLYQOAKZ-XDSKOBMDSA-N
Chemical Structure
2D Structure
2D structure of Pimecrolimus
CAS: 137071-32-0
CID: 6509979
Formula: C43H68ClNO11
MW: 810.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight810.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass809.4480897
Monoisotopic Mass809.4480897
Topological Polar Surface Area158 Ų
Heavy Atom Count56
Formal Charge0
Complexity1440
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

Alternative Products

CatalogName
1593-5Pimecrolimus
B1817-50(-) -Pimecrolimus

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