Basic information
- CAS
55254-34-7- Standard SMILES
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4OC(=O)CCC(=O)[O-])ccc3O[C@@H]2COC(=O)CCC(=O)[O-])ccc1O.[Na+].[Na+]- InChIKey
YIDLJQVKFQDISS-DSGKQNAUSA-L- Molecular formula
- C33H28Na2O16
- Average molar mass
- 726.5 g/mol
- Monoisotopic mass
- 726.11727337
Names & identifiers
- Preferred name
- Silibinin A dihemisuccinate disodium
- IUPAC
- disodium;4-[[(2R,3R)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate
Names & synonyms
Silybin sodium hemisuccinateSIHS sodium55254-34-7Silybin hemisuccinate sodium saltSilibinin A dihemisuccinate disodiumSilybin disodium hemisuccinateSilybin sodium dihemisuccinateSilybin dihemisuccinate disodiumEINECS 259-554-9UNII-7HXE061K9ZSilibinin-2',3-dihydrogensuccinate sodium salt7HXE061K9Z
Show more names
DTXSID30203764SILYBIN A SODIUM HEMISUCCINATESILIBININ A DIHEMISUCCINATE DISODIUM SALTButanedioic acid, mono((6-(3-(3-carboxy-1-oxopropoxy)-3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-1,4-benzodioxin-2-yl)methyl) ester,disodium salt, (2R-(2-alpha,3-beta,6(2R*,3R*)))-SILIBININ A C-2',3-DIHYDROGENSUCCINATE, DISODIUM SALTBUTANEDIOIC ACID, 1-(((2R,3R)-6-((2R,3R)-3-(3-CARBOXY-1-OXOPROPOXY)-3,4-DIHYDRO-5,7-DIHYDROXY-4-OXO-2H-1-BENZOPYRAN-2-YL)-2,3-DIHYDRO-3-(4-HYDROXY-3-METHOXYPHENYL)-1,4-BENZODIOXIN-2-YL)METHYL) ESTER, SODIUM SALT (1:2)RefChem:202986DTXCID60126255
Database identifiers
- CAS
55254-34-7- PubChem CID
- 150708
- DTXSID
DTXSID30203764- UNII
- 7HXE061K9Z
- EC Number
- 259-554-9
Properties
Computed structural properties
- Topological polar surface area
- 248 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 12
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,200
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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