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Molecule
Ginsenoside Rd
CAS: 52705-93-8 · C48H82O18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52705-93-8
- Molecular Formula
- C48H82O18
- Molecular Mass
- 947.17 g/mol
Identifiers
CAS Registry Number
52705-93-8
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@@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
RLDVZILFNVRJTL-IWFVLDDISA-N
InChI
InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1
Names and Synonyms
- Ginsenoside Rd Synonym
- β-D-Glucopyranoside, (3β,12β)-20-(β-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,12β)-20-(β-D-Glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Ginsenoside Rd Synonym
- Gypenoside VIII Synonym
- 3-O-β-D-Glucopyranosyl-(1→2)-β-D-glucopyranosyl-20-O-β-D-glucopyranosyldammar-24-ene-3β,12β,20S-triol Synonym
- Chikusetsusaponin FK7 Synonym
- Ginsenoside Rd1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 947.17 g/mol | CAS Common Chemistry |
| 947.1660000000005 g/mol | RDKit | |
| 947.166 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(CO)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RLDVZILFNVRJTL-IWFVLDDISA-N | CAS Common Chemistry |
| Melting Point | 204-206 °C | CAS Common Chemistry |
| Name | Ginsenoside Rd | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 298.14 Ų | RDKit |
| LogP | -0.02679999999999394 | RDKit |
| -0.0268 | RDKit | |
| Molar Refractivity | 233.5835999999992 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 946.5501157840002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 947.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C48H82O18.
