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Chemical structure of Celosin K

GC71968

Celosin K

Also known as (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Celosin K (compound 8) can be isolated from the seeds of Semen Celosiae

ChemicalCAS1950579-53-9MW943.08FormulaC47H74O19
CAS number
1950579-53-9
Molecular weight
943.08
Formula
C47H74O19
Solubility
H2O ： 9·4308 mg/mL (10·00 mM; Need ultrasonic and warming)
InChIKey
AOIUILDVXQSAMC-HAUVCKJBSA-N
Catalogue number
GC71968
Brand
GLPBIO
Computed properties PubChem CID 168679887 · XLogP 1.8 · TPSA 312 Ų · H-bond donors 11
XLogP
1.8
TPSA
312 Ų
H-bond donors
11
H-bond acceptors
19
Rotatable bonds
9
Heavy atoms
66

SMILES C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C

Computed descriptors from PubChem (CID 168679887), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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