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Herbacetin 3,8-O-Diglucoside
CAS: 99224-12-1 | C27H30O17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99224-12-1
Molecular Formula:
C27H30O17
Molecular Mass:
626.52 g/mol
Names and Synonyms:
Herbacetin 3,8-O-Diglucoside
4H-1-Benzopyran-4-one, 3,8-bis(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
3,8-Bis(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Herbacetin 3,8-O-diglucoside
Identifiers:
SMILES:
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChI:
InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/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 | 626.52 g/mol | CAS Common Chemistry |
| 626.5200000000004 g/mol | RDKit | |
| 626.1482994999999 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C(OC4OC(CO)C(O)C(O)C4O)=C(O)C=C(O)C13)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VMOKZQAQPBUNRW-PXJYGDGDSA-N | CAS Common Chemistry |
| Name | Herbacetin 3,8-O-diglucoside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 289.65999999999997 Ų | RDKit |
| LogP | -3.065799999999999 | RDKit |
| Molar Refractivity | 141.70479999999998 | RDKit |
