Research chemical
CAS Number: 179457-66-0
![[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate molecular structure, CAS 179457-66-0](/structure-images/179457-66-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
101997165
Exact Mass
876.232423
InChIKey
FEBKVXNFFBMVHS-LPYFKADASA-N
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](O)[C@H](O)[C@H]4O)c3O)[C@H](OC(C)=O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
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[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate is identified by CAS 179457-66-0, with molecular formula C40H44O22, molecular weight 876.8, InChIKey FEBKVXNFFBMVHS-LPYFKADASA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
62
H-bond acceptors
22
H-bond donors
7
Rotatable bonds
13
Ring count
6
Aromatic rings
2
Topological polar surface area
319.26 Ų
Computed LogP
-0.43
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 101997165.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
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