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Chemical structure of Celosin I

GC35649

Celosin I

Also known as (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Celosin I, an oleanane-type triterpenoid saponin isolated from the seeds of Celosia argentea L, could be used as chemical markers for the quality control of C

ChemicalCAS1807732-38-2MW1103.2FormulaC53H82O24
CAS number
1807732-38-2
Molecular weight
1103.2
Formula
C53H82O24
Solubility
Soluble in DMSO
InChIKey
ZGJXPMROEKLPPN-ZZGAWGKQSA-N
Catalogue number
GC35649
Brand
GLPBIO
Computed properties PubChem CID 139035027 · XLogP -0.1 · TPSA 388 Ų · H-bond donors 13
XLogP
-0.1
TPSA
388 Ų
H-bond donors
13
H-bond acceptors
24
Rotatable bonds
11
Heavy atoms
77

SMILES C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O

Computed descriptors from PubChem (CID 139035027), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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