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Molecule
Ginsenoside F3
CAS: 62025-50-7 · C41H70O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62025-50-7
- Molecular Formula
- C41H70O13
- Molecular Mass
- 771.00 g/mol
Identifiers
CAS Registry Number
62025-50-7
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[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
HJRVLGWTJSLQIG-ABNMXWHVSA-N
InChI
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1
Names and Synonyms
- Ginsenoside F3 Synonym
- β-D-Glucopyranoside, (3β,6α,12β)-3,6,12-trihydroxydammar-24-en-20-yl 6-O-α-L-arabinopyranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,6α,12β)-3,6,12-Trihydroxydammar-24-en-20-yl 6-O-α-L-arabinopyranosyl-β-D-glucopyranoside Synonym
- Ginsenoside F3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 771.00 g/mol | CAS Common Chemistry |
| 770.9979999999999 g/mol | RDKit | |
| 770.998 g/mol | RDKit | |
| Canonical SMILES | OC1COC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(O)C(C)(C)C6C(O)CC54C)C(O)C(O)C2O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJRVLGWTJSLQIG-ABNMXWHVSA-N | CAS Common Chemistry |
| Name | Ginsenoside F3 | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 218.98999999999998 Ų | RDKit |
| 218.99 Ų | RDKit | |
| LogP | 1.7589000000000021 | RDKit |
| 1.7589 | RDKit | |
| Molar Refractivity | 196.3331999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9512 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 770.4816423 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 = 771.00 g/mol. Edit any field — others recompute live.
