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Silybin B

CAT: 1596-AR-S01508-05Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S01508-05Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142797-34-0
Synonyms
(2R,3R) -3,5,7-trihydroxy-2- ((2S,3S) -3- (4-hydroxy-3-methoxyphenyl) -2- (hydroxymethyl) -2,3-dihydrobenzo[b][1,4]dioxin-6-yl) chroman-4-one; (2R,3R) -2-[ (2S,3S) -2,3-Dihydro-3- (4-hydroxy-3-methoxyphenyl) -2- (hydroxymethyl) -1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one; 1,4-Benzodioxin, 4H-1-benzopyran-4-one deriv.; NSC 227190; Silibinin B; Silybin a1
Molecular Formula
C25H22O10
Molecular Weight
482.45
API Name
Silybin

Chemical Information

Silibinin B

Silybin B is a flavonolignan.

CAS Number142797-34-0
PubChem CID1548994
IUPAC Name(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Molecular FormulaC25H22O10
Molecular Weight482.4
XLogP2.4
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity750
SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
InChIKey
SEBFKMXJBCUCAI-WAABAYLZSA-N
Chemical Structure
2D Structure
2D structure of Silibinin B
CAS: 142797-34-0
CID: 1548994
Formula: C25H22O10
MW: 482.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.4
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass482.12129689
Monoisotopic Mass482.12129689
Topological Polar Surface Area155 Ų
Heavy Atom Count35
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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