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Molecule
Lithospermoside
CAS: 63492-69-3 · C14H19NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63492-69-3
- Molecular Formula
- C14H19NO8
- Molecular Mass
- 329.31 g/mol
Identifiers
CAS Registry Number
63492-69-3
SMILES
N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
WIIDBJNWXCWLKF-VVAXPEBGSA-N
InChI
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1
Names and Synonyms
- Lithospermoside Common Name
- Acetonitrile, 2-[(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, (2Z)- Synonym
- Acetonitrile, [6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, [4R-(1Z,4α,5β,6α)]- Synonym
- Acetonitrile, [(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, (2Z)- Synonym
- (2Z)-2-[(4R,5S,6S)-6-(β-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]acetonitrile Synonym
- Lithospermoside Synonym
- Griffonin Synonym
- NSC 290807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.31 g/mol | CAS Common Chemistry |
| 329.305 g/mol | RDKit | |
| Canonical SMILES | N#CC=C1C=CC(O)C(O)C1OC2OC(CO)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WIIDBJNWXCWLKF-VVAXPEBGSA-N | CAS Common Chemistry |
| Melting Point | 271 °C (decomp) @ Solvent: Ethyl acetate, Methanol | CAS Common Chemistry |
| Name | Lithospermoside | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 163.63 Ų | RDKit |
| 151.84 Ų | chempirical lib | |
| LogP | -3.0869199999999997 | RDKit |
| -3.0869 | RDKit | |
| Molar Refractivity | 73.48980000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 329.111066568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 329.31 g/mol. Edit any field — others recompute live.
