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Epimedin A1

CAS No.:
140147-77-9
Catalog Number:
AG009DL2
Molecular Formula:
C39H50O20
Molecular Weight:
838.8023
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$194
- +
10mg
99%
1 week
United States
$293
- +
Product Description
Catalog Number:
AG009DL2
Chemical Name:
Epimedin A1
CAS Number:
140147-77-9
Molecular Formula:
C39H50O20
Molecular Weight:
838.8023
MDL Number:
MFCD13194803
IUPAC Name:
3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI:
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1
InChI Key:
NLVBYGTTYRFJKH-YFNAFYFCSA-N
SMILES:
COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Properties
Complexity:
1470  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
15  
Defined Bond Stereocenter Count:
0
Exact Mass:
838.29g/mol
Formal Charge:
0
Heavy Atom Count:
59  
Hydrogen Bond Acceptor Count:
20  
Hydrogen Bond Donor Count:
11  
Isotope Atom Count:
0
Molecular Weight:
838.809g/mol
Monoisotopic Mass:
838.29g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
313A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  
Properties