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Molecule
Ginsenoside Rh2
CAS: 78214-33-2 · C36H62O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78214-33-2
- Molecular Formula
- C36H62O8
- Molecular Mass
- 622.88 g/mol
Identifiers
CAS Registry Number
78214-33-2
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(C)(C)[C@@H]3CC[C@]12C
InChI Key
CKUVNOCSBYYHIS-IRFFNABBSA-N
InChI
InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
Names and Synonyms
- Ginsenoside Rh2 Common Name
- 20(S)-Rh2 Synonym
- β-D-Glucopyranoside, (3β,12β)-12,20-dihydroxydammar-24-en-3-yl Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,12β)-12,20-Dihydroxydammar-24-en-3-yl β-D-glucopyranoside Synonym
- Ginsenoside Rh2 Synonym
- 3-O-β-D-Glucopyranosyl-20(S)-protopanaxadiol Synonym
- 20(S)-Ginsenoside Rh2 Synonym
- Ginsenoside 20-Rh2 Synonym
- Ginsenoside rh2(S) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.88 g/mol | CAS Common Chemistry |
| 622.884 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C2(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKUVNOCSBYYHIS-IRFFNABBSA-N | CAS Common Chemistry |
| Melting Point | 139-144 °C | CAS Common Chemistry |
| Name | Ginsenoside Rh2 | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.84 Ų | RDKit |
| LogP | 4.324800000000003 | RDKit |
| 4.3248 | RDKit | |
| Molar Refractivity | 168.31679999999972 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 622.4444689439998 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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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 = 622.88 g/mol. Edit any field — others recompute live.
