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Molecule
Ginsenoside F1
CAS: 53963-43-2 · C36H62O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53963-43-2
- Molecular Formula
- C36H62O9
- Molecular Mass
- 638.88 g/mol
Identifiers
CAS Registry Number
53963-43-2
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(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChI Key
XNGXWSFSJIQMNC-FIYORUNESA-N
InChI
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
Names and Synonyms
- Ginsenoside F1 Synonym
- β-D-Glucopyranoside, (3β,6α,12β)-3,6,12-trihydroxydammar-24-en-20-yl Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- Ginsenoside F1 Synonym
- Panaxoside A progenin Synonym
- 20(S)-Ginsenoside F1 Synonym
- F1 ginsenoside Synonym
- F1 ginsenoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 638.88 g/mol | CAS Common Chemistry |
| 638.8830000000003 g/mol | RDKit | |
| 638.883 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XNGXWSFSJIQMNC-FIYORUNESA-N | CAS Common Chemistry |
| Name | Ginsenoside F1 | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 160.07 Ų | RDKit |
| LogP | 3.2956000000000003 | RDKit |
| 3.2956 | RDKit | |
| Molar Refractivity | 169.70659999999964 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 638.4393835640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 638.88 g/mol. Edit any field — others recompute live.
