Back to Search
Isorhamnetin 3-O-Neohesperidoside
CAS: 55033-90-4 | C28H32O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55033-90-4
Molecular Formula:
C28H32O16
Molecular Mass:
624.55 g/mol
Names and Synonyms:
Isorhamnetin 3-O-Neohesperidoside
4H-1-Benzopyran-4-one, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
3-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Isorhamnetin 3-O-neohesperidoside
Calendoflavoside
Isorhamnetin 3-O-neohesperoside
Isorhamnetin 3-O-neohesperidin
ISORHAMNETIN-3-neohesperidoside
Identifiers:
SMILES:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChI:
InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/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 | 624.55 g/mol | CAS Common Chemistry |
| 624.5480000000003 g/mol | RDKit | |
| 624.1690349439998 g/mol | RDKit | |
| 624.548 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QHLKSZBFIJJREC-SPSUIZEHSA-N | CAS Common Chemistry |
| Name | Isorhamnetin 3-O-neohesperidoside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 258.42999999999995 Ų | RDKit |
| 258.43 Ų | RDKit | |
| 254.52 Ų | chempirical lib | |
| LogP | -1.3840999999999999 | RDKit |
| -1.3841 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 145.0831999999999 | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib |
Related Molecules
Other compounds with formula C28H32O16
