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Molecule
Ginsenoside Rh3
CAS: 105558-26-7 · C36H60O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105558-26-7
- Molecular Formula
- C36H60O7
- Molecular Mass
- 604.87 g/mol
Identifiers
CAS Registry Number
105558-26-7
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(C)(C)[C@@H]3CC[C@]12C
InChI Key
PHLXREOMFNVWOH-YAGNRYSRSA-N
InChI
InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1
Names and Synonyms
- Ginsenoside Rh3 Common Name
- β-D-Glucopyranoside, (3β,12β,20Z)-12-hydroxydammara-20(22),24-dien-3-yl Synonym
- (3β,12β,20Z)-12-Hydroxydammara-20(22),24-dien-3-yl β-D-glucopyranoside Synonym
- Ginsenoside Rh3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 604.87 g/mol | CAS Common Chemistry |
| 604.869 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(C(=CCC=C(C)C)C)CCC54C)C2(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHLXREOMFNVWOH-YAGNRYSRSA-N | CAS Common Chemistry |
| Name | Ginsenoside Rh3 | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.61000000000001 Ų | RDKit |
| 119.61 Ų | RDKit | |
| LogP | 5.130000000000004 | RDKit |
| 5.13 | RDKit | |
| Molar Refractivity | 166.8329999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 604.4339042599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 604.87 g/mol. Edit any field — others recompute live.
