Epimedin A1 1mg

CAT: 0628-A14831-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A14831-1Size:1 mg

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CAS Number

140147-77-9

Chemical Information

Hexandraside F

epimedin A1 has been reported in Epimedium sagittatum and Vancouveria hexandra with data available.

CAS Number	140147-77-9
PubChem CID	92043273
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
Molecular Formula	C39H50O20
Molecular Weight	838.8
XLogP	0.1
Topological Polar Surface Area	313
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	12
Heavy Atom Count	59
Formal Charge	0
Complexity	1470

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

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

InChIKey

NLVBYGTTYRFJKH-YFNAFYFCSA-N

Chemical Structure

2D Structure

CAS: 140147-77-9

CID: 92043273

Formula: C39H50O20

MW: 838.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	838.8
XLogP3	0.1
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	12
Exact Mass	838.28954398
Monoisotopic Mass	838.28954398
Topological Polar Surface Area	313 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1470
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Epimedin A1 1mg

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