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Chemical structure of Cyclosporin A-Derivative 1

GC35783

Cyclosporin A-Derivative 1

Also known as [(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-3-acetyloxy-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium tetrafluoroborate

Cyclosporin A-Derivative 1 is a crystalline intermediate derived from the opening of cyclosporin A extracted from patent WO 2013167703 A1

ChemicalCAS1487360-85-9MW1364.5FormulaC65H118BF4N11O14
CAS number
1487360-85-9
Molecular weight
1364.5
Formula
C65H118BF4N11O14
Solubility
Soluble in DMSO
InChIKey
LYTLCJIIBWDVIF-IYMFIMPZSA-O
Catalogue number
GC35783
Brand
GLPBIO
Computed properties PubChem CID 145708298 · TPSA 307 Ų · H-bond donors 5 · H-bond acceptors 19
TPSA
307 Ų
H-bond donors
5
H-bond acceptors
19
Rotatable bonds
40
Heavy atoms
95

SMILES [B-](F)(F)(F)F.CC[C@@H](C(=O)N(C)CC(=O)OC)NC(=O)[C@H]([C@@H]([C@H](C)C/C=C/C)OC(=O)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)[NH2+]C

Computed descriptors from PubChem (CID 145708298), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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