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Molecule
Ginsenoside Rg1
CAS: 22427-39-0 · C42H72O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22427-39-0
- Molecular Formula
- C42H72O14
- Molecular Mass
- 801.02 g/mol
Identifiers
CAS Registry Number
22427-39-0
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[C@]12C
InChI Key
YURJSTAIMNSZAE-HHNZYBFYSA-N
InChI
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/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 Rg1 Common Name
- β-D-Glucopyranoside, (3β,6α,12β)-3,12-dihydroxydammar-24-ene-6,20-diyl bis- Synonym
- Ginsenoside Rg1 Synonym
- Panaxoside A Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,6α,12β)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-β-D-glucopyranoside Synonym
- Sanchinoside C1 Synonym
- Ginsenoside A2 Synonym
- Panaxoside Rg1 Synonym
- Ginsenoside g1 Synonym
- Sanchinoside Rg1 Synonym
- Panaxsaponin Rg1 Synonym
- Rg1 ginsenoside Synonym
- Rg1 ginsenoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 801.02 g/mol | CAS Common Chemistry |
| 801.0240000000005 g/mol | RDKit | |
| 801.024 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(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/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=YURJSTAIMNSZAE-HHNZYBFYSA-N | CAS Common Chemistry |
| Melting Point | 191-194 °C | CAS Common Chemistry |
| Name | Ginsenoside Rg1 | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 239.21999999999994 Ų | RDKit |
| 239.22 Ų | RDKit | |
| LogP | 1.1198000000000017 | RDKit |
| 1.1198 | RDKit | |
| Molar Refractivity | 202.33999999999938 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 800.4922069840002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 801.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C42H72O14.
