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Chemical structure of Pimecrolimus hydrate

GC70779

Pimecrolimus hydrate

Also known as (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;hydrate

Pimecrolimus hydrate (SDZ-ASM 981 hydrate) is a potent, nonsteroid and orally active calcineurin inhibitor

ChemicalCAS1000802-56-1FormulaC43H70ClNO12
CAS number
1000802-56-1
Molecular weight
—
Formula
C43H70ClNO12
InChIKey
NZIZEODSJUZSHZ-MNZFELGNSA-N
Catalogue number
GC70779
Brand
GLPBIO
Computed properties PubChem CID 91886159 · TPSA 159 Ų · H-bond donors 3 · H-bond acceptors 12
TPSA
159 Ų
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
6
Heavy atoms
57

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.O

Computed descriptors from PubChem (CID 91886159), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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