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Epimedin K

CAT: 0926-ZGA28613-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ZGA28613-01Size:25 mg
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CAS Number
174286-13-6
Smiles
C1=CC=C (C (=C1) CNC2=CC=NC=C2) O
Molecular Formula
C45H56O23
Molecular Weight
964.9 g/mol
Controlled
No

Chemical Information

Epimedin K

isolated from Epimedium koreanum nakai; structure in first source

CAS Number174286-13-6
PubChem CID5318837
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
Molecular FormulaC45H56O23
Molecular Weight964.9
XLogP1.2
Topological Polar Surface Area332
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count23
Rotatable Bond Count18
Heavy Atom Count68
Formal Charge0
Complexity1810
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)COC(=O)C)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1
InChIKey
AHIXHBMUHIBLGS-ODUQWYRWSA-N
Chemical Structure
2D Structure
2D structure of Epimedin K
CAS: 174286-13-6
CID: 5318837
Formula: C45H56O23
MW: 964.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight964.9
XLogP31.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count23
Rotatable Bond Count18
Exact Mass964.32123803
Monoisotopic Mass964.32123803
Topological Polar Surface Area332 Ų
Heavy Atom Count68
Formal Charge0
Complexity1810
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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