Back to Search
Molecule
Icariin
CAS: 489-32-7 · C33H40O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 489-32-7
- Molecular Formula
- C33H40O15
- Molecular Mass
- 676.67 g/mol
Identifiers
CAS Registry Number
489-32-7
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChI Key
TZJALUIVHRYQQB-XLRXWWTNSA-N
InChI
InChI=1S/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
Names and Synonyms
- Icariin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)- Synonym
- Icariin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- Synonym
- 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Ieariline Synonym
- Icariine Synonym
- Icariln Synonym
- Epimedium PE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 676.67 g/mol | CAS Common Chemistry |
| 676.6680000000005 g/mol | RDKit | |
| 676.668 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Icariin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C1=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3CC=C(C)C)C=5C=CC(OC)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=TZJALUIVHRYQQB-XLRXWWTNSA-N | CAS Common Chemistry |
| Melting Point | 231-235 °C | CAS Common Chemistry |
| Name | Icariin | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 238.19999999999996 Ų | RDKit |
| 238.2 Ų | RDKit | |
| 234.29 Ų | chempirical lib | |
| LogP | 0.06789999999999852 | RDKit |
| 0.0679 | RDKit | |
| Molar Refractivity | 166.65039999999976 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4848 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 676.2367205799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 676.67 g/mol. Edit any field — others recompute live.
