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Ginsenoside Re
CAS: 52286-59-6 | C48H82O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52286-59-6
Molecular Formula:
C48H82O18
Molecular Mass:
947.17 g/mol
Names and Synonyms:
Ginsenoside Re
β-D-Glucopyranoside, (3β,6α,12β)-20-(β-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-
(3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
Ginsenoside Re
Chikusetsusaponin IVc
Ginsenoside B2
Panaxoside Re
Sanchinoside Re
NSC 308877
Notoginsenoside Re
Re ginsenoside
Identifiers:
SMILES:
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C
InChI:
InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
Key Properties
Melting Point
200-203 °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 | 947.17 g/mol | CAS Common Chemistry |
| 947.1660000000006 g/mol | RDKit | |
| 946.5501157840004 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWAOOJDMFUQOKB-WCZZMFLVSA-N | CAS Common Chemistry |
| Melting Point | 200-203 °C | CAS Common Chemistry |
| Name | Ginsenoside Re | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 298.14 Ų | RDKit |
| LogP | -0.02839999999999354 | RDKit |
| Molar Refractivity | 233.5615999999992 | RDKit |
