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Molecule
Ginsenoside Rg5
CAS: 186763-78-0 · C42H70O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186763-78-0
- Molecular Formula
- C42H70O12
- Molecular Mass
- 767.01 g/mol
Identifiers
CAS Registry Number
186763-78-0
SMILES
CC(C)=CC/C=C(C)[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
NJUXRKMKOFXMRX-RNCAKNGISA-N
InChI
InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
Names and Synonyms
- Ginsenoside Rg5 Common Name
- β-D-Glucopyranoside, (3β,12β,20E)-12-hydroxydammara-20(22),24-dien-3-yl 2-O-β-D-glucopyranosyl- Synonym
- (3β,12β,20E)-12-Hydroxydammara-20(22),24-dien-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Ginsenoside Rg5 Synonym
- Ginsenoside Rg5E Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 767.01 g/mol | CAS Common Chemistry |
| 767.0100000000001 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(C(=CCC=C(C)C)C)CCC65C)C3(C)C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJUXRKMKOFXMRX-RNCAKNGISA-N | CAS Common Chemistry |
| Name | Ginsenoside Rg5 | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 198.76 Ų | RDKit |
| LogP | 2.9542 | RDKit |
| Molar Refractivity | 199.46639999999937 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 766.48672768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 767.01 g/mol. Edit any field — others recompute live.
