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Chemical structure of Timosaponin A1

GC30611

Timosaponin A1

Also known as (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Timosaponin A1 is a coprostane type steroidal saponin isolated from Rhizoma Anemarrhenae

ChemicalCAS68422-00-4MW578.78FormulaC33H54O8
CAS number
68422-00-4
Molecular weight
578.78
Formula
C33H54O8
Solubility
DMSO ： 31·25 mg/mL (53·99 mM; ultrasonic and warming and heat to 60°C)
InChIKey
ZNEIIZNXGCIAAL-MYNIFUFOSA-N
Catalogue number
GC30611
Brand
GLPBIO
Computed properties PubChem CID 71767755 · XLogP 4.9 · TPSA 118 Ų · H-bond donors 4
XLogP
4.9
TPSA
118 Ų
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
41

SMILES C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1

Computed descriptors from PubChem (CID 71767755), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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