Research chemical
CAS Number: 188350-29-0
![(4aS,5R,6S)-5-Ethenyl-4,4a,5,6-tetrahydro-6-[[2,3,6-tri-O-acetyl-4-O-[3-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-2-hydroxybenzoyl]-beta-D-glucopyranosyl]oxy]-1H,3H-pyrano[3,4-c]pyran-1-one molecular structure, CAS 188350-29-0](/structure-images/188350-29-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
162963878
Exact Mass
944.279767
InChIKey
KSEGFPBHGPMGNK-JRIGLBGXSA-N
IUPAC Name
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
SMILES String
C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3cccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@H]21
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
(4aS,5R,6S)-5-Ethenyl-4,4a,5,6-tetrahydro-6-[[2,3,6-tri-O-acetyl-4-O-[3-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-2-hydroxybenzoyl]-beta-D-glucopyranosyl]oxy]-1H,3H-pyrano[3,4-c]pyran-1-one is identified by CAS 188350-29-0, with molecular formula C41H52O25, molecular weight 944.8, InChIKey KSEGFPBHGPMGNK-JRIGLBGXSA-N.
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Ordering
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No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
66
H-bond acceptors
25
H-bond donors
8
Rotatable bonds
15
Ring count
6
Aromatic rings
1
Topological polar surface area
357.95 Ų
Computed LogP
-3.31
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
other structure rule
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
80 g/mol, PubChem CID 162963878.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
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Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
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