Related Searches: Icariin, epimedium icariin

Icariin(CAS No. 489-32-7)

Icariin C33H40O15 (cas 489-32-7) Molecular Structure

489-32-7 Structure

Identification and Related Records

【Name】
Icariin
【Iupac name】
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]oxy-3-[(2S,3R,4R,5R,
6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
【CAS Registry number】
489-32-7
【Synonyms】
4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-(9CI)
Icariin (8CI)
Icariine
Icariln
Ieariline
Epimedium Extract powder
【Molecular Formula】
C33H40O15 (Products with the same molecular formula)
【Molecular Weight】
676.65
【Inchi】
InChI=1/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
【Canonical SMILES】
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
【Isomers 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)O
【MOL File】
489-32-7.mol

Chemical and Physical Properties

【Density】
1.55
【Melting Point】
223-225℃
【Boiling Point】
948.5 °C at 760 mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.679
【Flash Point】
300.9 °C
【Computed Properties】
Molecular Weight:676.6617 [g/mol]
Molecular Formula:C33H40O15
XLogP3-AA:1.7
H-Bond Donor:8
H-Bond Acceptor:15
Rotatable Bond Count:9
Tautomer Count:5
Exact Mass:676.236721
MonoIsotopic Mass:676.236721
Topological Polar Surface Area:234
Heavy Atom Count:48
Formal Charge:0
Complexity:1170
Isotope Atom Count:0
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:14
Feature 3D Donor Count:8
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:5
Effective Rotor Count:11.4
Conformer Sampling RMSD:1.2
CID Conformer Count:86

Safety and Handling

【Specification】

?Icariin ,with CAS number of?489-32-7, can be called as?4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- ; Ieariline .?Icariin (CAS NO.489-32-7) is an important pharmaceutical intermediate.

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