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Molecule
Ginsenoside Rg3
CAS: 14197-60-5 · C42H72O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14197-60-5
- Molecular Formula
- C42H72O13
- Molecular Mass
- 785.03 g/mol
Identifiers
CAS Registry Number
14197-60-5
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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChI Key
RWXIFXNRCLMQCD-JBVRGBGGSA-N
InChI
InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,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 Rg3 Synonym
- β-D-Glucopyranoside, (3β,12β)-12,20-dihydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl- Synonym
- Dammar-24-ene-12β,20-diol, 3β-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,12β)-12,20-Dihydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- (20S)-Propanaxadiol Synonym
- Ginsenoside Rg3 Synonym
- 20(S)-Ginsenoside-Rg3 Synonym
- (3β,12β)-12,20-Dihydroxydammar-24-en-3-yl O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside Synonym
- 3-O-β-D-Glucopyranosyl-(1→2)-β-D-glucopyranosyldammar-24-ene-3β,12β,20S-triol Synonym
- S-Ginsenoside Rg3 Synonym
- Ginsenoside 20-Rg3 Synonym
- 20S-Ginsenoside Rg3 Synonym
- 20(S)-Rg3 Synonym
- Ginsenoside Rg3s Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 785.03 g/mol | CAS Common Chemistry |
| 785.0250000000002 g/mol | RDKit | |
| 785.025 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,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=RWXIFXNRCLMQCD-JBVRGBGGSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | Ginsenoside Rg3 | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 218.98999999999995 Ų | RDKit |
| 218.99 Ų | RDKit | |
| LogP | 2.149000000000002 | RDKit |
| 2.149 | RDKit | |
| Molar Refractivity | 200.95019999999937 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.
