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Epimedin B
CAS: 110623-73-9 | C38H48O19
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
110623-73-9
Molecular Formula:
C38H48O19
Molecular Mass:
808.78 g/mol
Names and Synonyms:
Epimedin B
4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-β-D-xylopyranosyl-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, 3-[(6-deoxy-2-O-β-D-xylopyranosyl-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
3-[(6-Deoxy-2-O-β-D-xylopyranosyl-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
Epimedin B
Identifiers:
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[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI:
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
Key Properties
Melting Point
162-164 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 808.78 g/mol | CAS Common Chemistry |
| 808.7830000000006 g/mol | RDKit | |
| 808.278979316 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(C)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C1=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4CC=C(C)C)C=6C=CC(OC)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OCZZCFAOOWZSRX-LRHLXKJSSA-N | CAS Common Chemistry |
| Melting Point | 162-164 °C | CAS Common Chemistry |
| Name | Epimedin B | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 297.12 Ų | RDKit |
| LogP | -1.4687999999999986 | RDKit |
| Molar Refractivity | 193.27699999999962 | RDKit |
