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Molecule
Cassiaside C
CAS: 119170-52-4 · C27H32O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119170-52-4
- Molecular Formula
- C27H32O15
- Molecular Mass
- 596.54 g/mol
Identifiers
CAS Registry Number
119170-52-4
SMILES
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1
InChI Key
GBGJNKYTLIUCMX-YUMVGKRXSA-N
InChI
InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1
Names and Synonyms
- Cassiaside C Common Name
- 1H-Naphtho[2,3-c]pyran-1-one, 9-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl- Synonym
- 9-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one Synonym
- Cassiaside C Synonym
- Toralactone gentiobioside Synonym
- Toralactone 9-O-β-D-gentiobioside Synonym
- Toralactone-9-O-gentiobioside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.54 g/mol | CAS Common Chemistry |
| 596.5380000000001 g/mol | RDKit | |
| 596.538 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CC=2C=C3C=C(OC)C=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3=C(O)C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBGJNKYTLIUCMX-YUMVGKRXSA-N | CAS Common Chemistry |
| Melting Point | 235-237 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | Cassiaside C | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 238.2 Ų | RDKit |
| 234.29 Ų | chempirical lib | |
| LogP | -2.028279999999998 | RDKit |
| -2.0283 | RDKit | |
| Molar Refractivity | 139.97239999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 596.1741203239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 596.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H32O15.
