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Vaccarin
CAS: 53452-16-7 | C32H38O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53452-16-7
Molecular Formula:
C32H38O19
Molecular Mass:
726.64 g/mol
Names and Synonyms:
Vaccarin
4H-1-Benzopyran-4-one, 6-(2-O-α-L-arabinopyranosyl-β-D-glucopyranosyl)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-
6-(2-O-α-L-Arabinopyranosyl-β-D-glucopyranosyl)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one
Vaccarin
Identifiers:
SMILES:
O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12
InChI:
InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 726.64 g/mol | CAS Common Chemistry |
| 726.6370000000004 g/mol | RDKit | |
| 726.2007289960001 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(OC6OC(CO)C(O)C(O)C6O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYIKGLVKALOGDP-HLEFUGOVSA-N | CAS Common Chemistry |
| Name | Vaccarin | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 319.12 Ų | RDKit |
| LogP | -3.9719000000000007 | RDKit |
| Molar Refractivity | 164.99159999999986 | RDKit |
