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Molecule
Ginsenoside Rf
CAS: 52286-58-5 · C42H72O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52286-58-5
- Molecular Formula
- C42H72O14
- Molecular Mass
- 801.02 g/mol
Identifiers
CAS Registry Number
52286-58-5
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(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
InChI Key
UZIOUZHBUYLDHW-XUBRWZAZSA-N
InChI
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,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 Rf Common Name
- β-D-Glucopyranoside, (3β,6α,12β)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-β-D-glucopyranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Ginsenoside Rf Synonym
- Panaxoside Rf Synonym
- Rf ginsenoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 801.02 g/mol | CAS Common Chemistry |
| 801.0240000000006 g/mol | RDKit | |
| 801.024 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,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=UZIOUZHBUYLDHW-XUBRWZAZSA-N | CAS Common Chemistry |
| Name | Ginsenoside Rf | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 239.21999999999994 Ų | RDKit |
| 239.22 Ų | RDKit | |
| LogP | 1.1198000000000035 | RDKit |
| 1.1198 | RDKit | |
| Molar Refractivity | 202.33999999999938 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 800.492206984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 801.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C42H72O14.
