CAS No.55254-34-7,Butanedioic 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-[2alpha,3beta,6(2R*,3R*)]]- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	55254-34-7
Name:	Butanedioic 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-[2alpha,3beta,6(2R,3R)]]-

Formula:	C₃₃H₂₈Na₂O₁₆
Molecular Weight:	726.59
Synonyms:	Butanedioic 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)))-;Silybin hemisuccinate sodium salt;SIHS sodium;Silibinin-2,3-dihydrogensuccinate sodium salt;disodium 4-[[(8R,9R)-3-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-chroman-2-yl]-9-(4-hydroxy-3-methoxy-phenyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-yl]methoxy]-4-oxo-butanoate;Silybin dihemisuccinate disodium;
EINECS:	259-554-9
Boiling Point:	961.2 °C at 760 mmHg
Flash Point:	307.7 °C
PSA:	247.54000
LogP:	0.52470

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Specification

The Silybin sodium hemisuccinate is an organic compound with the formula C₃₃H₂₈Na₂O₁₆. The IUPAC name of this chemical is disodium 4-[[(2R,3R)-6-[(2R,3R)-5,7-dihydroxy-3-(4-oxido-4-oxobutanoyl)oxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate. With the CAS registry number 55254-34-7, it is also named as Silibinin-2',3-dihydrogensuccinate sodium salt. The product's classification code is Mutation data.

Physical properties about Silybin sodium hemisuccinate are: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): -2.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 208.88 Å²; (13)Flash Point: 307.7 °C; (14)Enthalpy of Vaporization: 146.62 kJ/mol; (15)Boiling Point: 961.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]C(=O)CCC(=O)O[C@H]4C(=O)c5c(O)cc(O)cc5O[C@@H]4c2ccc1O[C@@H]([C@H](Oc1c2)c3ccc(O)c(OC)c3)COC(=O)CCC([O-])=O
(2)InChI: InChI=1/C33H30O16.2Na/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32;;/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t24-,31-,32-,33+;;/m1../s1
(3)InChIKey: YIDLJQVKFQDISS-RWQAEHEPBR
(4)Std. InChI: InChI=1S/C33H30O16.2Na/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32;;/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t24-,31-,32-,33+;;/m1../s1
(5)Std. InChIKey: YIDLJQVKFQDISS-DSGKQNAUSA-L

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	intravenous	1076mg/kg (1076mg/kg)		Farmaco. Vol. 49, Pg. 75, 1994.