Basic information
- CAS
245054-57-3- Standard SMILES
CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O- InChIKey
UJHRVKJFXAWWKH-NGILJVERSA-N- Molecular formula
- C32H38O14
- Average molar mass
- 646.6 g/mol
- Monoisotopic mass
- 646.22615588
Names & identifiers
- Preferred name
- 7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
- IUPAC
- 5-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Names & synonyms
245054-57-37-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-4H-1-benzopyran-4-one7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-oneRefChem:310045DTXSID6011014697-[[6-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-5-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
Database identifiers
- CAS
245054-57-3- PubChem CID
- 102469320
- DTXSID
DTXSID601101469- Nikkaji
- J2.431.902D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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