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Molecule
Ginsenoside K
CAS: 39262-14-1 · C36H62O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39262-14-1
- Molecular Formula
- C36H62O8
- Molecular Mass
- 622.88 g/mol
Identifiers
CAS Registry Number
39262-14-1
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]3CC[C@]12C
InChI Key
FVIZARNDLVOMSU-IRFFNABBSA-N
InChI
InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/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 K Synonym
- β-D-Glucopyranoside, (3β,12β)-3,12-dihydroxydammar-24-en-20-yl Synonym
- (3β,12β)-3,12-Dihydroxydammar-24-en-20-yl β-D-glucopyranoside Synonym
- 20-O-β-D-Glucopyranosyl-20(S)-protopanaxadiol Synonym
- Ginsenoside K Synonym
- IH 901 Synonym
- Protopanaxadiol 20-O-glucoside Synonym
- 20(S)-Protopanaxadiol 20-O-D-glucopyranoside Synonym
- Ginsenoside C-K Synonym
- 20-O-β-Glucopyranosyl-20(S)-protopanaxadiol Synonym
- Ginsenoside compound K Synonym
- 20(S)-Protopanaxadiol 20-O-β-D-glucopyranoside Synonym
- Ginsenoside IH901 Synonym
- Ginsenoside M1 Synonym
- Ginsenoside metabolite M1 Synonym
- Compound k Synonym
- 3-O-Deglucosylginsenoside F2 Synonym
- LCHK 168 Synonym
- 20S-Protopanaxadiol 20-O-β-D-glucopyranoside Synonym
- NT3 VAN SC6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.88 g/mol | CAS Common Chemistry |
| 622.8840000000001 g/mol | RDKit | |
| 622.884 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC4C5(C)CCC(O)C(C)(C)C5CCC43C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/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=FVIZARNDLVOMSU-IRFFNABBSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | Ginsenoside K | 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 | 4.324800000000002 | RDKit |
| 4.3248 | RDKit | |
| Molar Refractivity | 168.3167999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 622.444468944 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 = 622.88 g/mol. Edit any field — others recompute live.
