Research chemical
CAS Number: 106387-01-3
![Methyl (1R,2S,3S,3aS,3a1R,4R,6aR,7aR,11aS,11bR)-1,2-dihydroxy-8,11a-dimethyl-4-((3-methylbutanoyl)oxy)-5,10-dioxo-9-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4,5,6a,7,7a,10,11,11a,11b-decahydro-2H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-3(3aH)-carboxylate molecular structure, CAS 106387-01-3](/structure-images/106387-01-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
21636147
Exact Mass
684.262935
InChIKey
VNXFGKATJSGRMH-PKMWWCJOSA-N
IUPAC Name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES String
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
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.
Methyl (1R,2S,3S,3aS,3a1R,4R,6aR,7aR,11aS,11bR)-1,2-dihydroxy-8,11a-dimethyl-4-((3-methylbutanoyl)oxy)-5,10-dioxo-9-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4,5,6a,7,7a,10,11,11a,11b-decahydro-2H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-3(3aH)-carboxylate is identified by CAS 106387-01-3, with molecular formula C32H44O16, molecular weight 684.7, InChIKey VNXFGKATJSGRMH-PKMWWCJOSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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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
48
H-bond acceptors
16
H-bond donors
6
Rotatable bonds
7
Ring count
6
Aromatic rings
0
Topological polar surface area
245.04 Ų
Computed LogP
-2.14
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
70 g/mol, PubChem CID 21636147.
Sourcing context
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Research use context
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Documentation needs
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Safety and handling reference content is available through documentation requests.
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