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Molecule
Ginsenoside Rg2
CAS: 52286-74-5 · C42H72O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52286-74-5
- Molecular Formula
- C42H72O13
- Molecular Mass
- 785.03 g/mol
Identifiers
CAS Registry Number
52286-74-5
SMILES
CC(C)=CCC[C@](C)(O)[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 Key
AGBCLJAHARWNLA-DQUQINEDSA-N
InChI
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1
Names and Synonyms
- Ginsenoside Rg2 Common Name
- β-D-Glucopyranoside, (3β,6α,12β)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-α-L-mannopyranosyl)- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside Synonym
- Ginsenoside Rg2 Synonym
- Chikusetsusaponin I Synonym
- Prosapogenin C2 Synonym
- Panaxoside Rg2 Synonym
- GF VI Synonym
- 20(S)-Ginsenoside Rg2 Synonym
- Ginsenoside 20-Rg2 Synonym
- S-Ginsenoside Rg2 Synonym
- Ginsenoside Rg2s Synonym
- Rg2 ginsenoside Synonym
- Rg2 ginsenoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 785.03 g/mol | CAS Common Chemistry |
| 785.0250000000005 g/mol | RDKit | |
| 785.025 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGBCLJAHARWNLA-DQUQINEDSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | Ginsenoside Rg2 | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 218.98999999999995 Ų | RDKit |
| 218.99 Ų | RDKit | |
| LogP | 2.147400000000002 | RDKit |
| 2.1474 | RDKit | |
| Molar Refractivity | 200.92819999999935 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 784.4972923639999 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.
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MW = 785.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C42H72O13.
