Research chemical
CAS Number: 114449-12-6
![methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6S)-6-[[(3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate molecular structure, CAS 114449-12-6](/structure-images/114449-12-6.png?v=struct-v3)
PubChem CID
75412002
Exact Mass
922.310673
InChIKey
URBPIXMUXQEKHZ-AKZJQTFZSA-N
SMILES String
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](O[C@]23CO[C@H](c4ccc(O)c(OC)c4)[C@H]2CO[C@@H]3c2ccc(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6S)-6-[[(3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is identified by CAS 114449-12-6, with molecular formula C43H54O22, molecular weight 922.9, InChIKey URBPIXMUXQEKHZ-AKZJQTFZSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Product details
For laboratory research and professional procurement workflows.
Heavy atom count
65
H-bond acceptors
22
H-bond donors
9
Rotatable bonds
14
Ring count
7
Aromatic rings
2
Topological polar surface area
317.74 Ų
Computed LogP
-1.14
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
90 g/mol, PubChem CID 75412002.
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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Availability, pack size, lead time, and pricing are confirmed through RFQ.
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