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Molecule
Isorhamnetin 3-O-Neohesperidoside
CAS: 55033-90-4 · C28H32O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55033-90-4
- Molecular Formula
- C28H32O16
- Molecular Mass
- 624.55 g/mol
Identifiers
CAS Registry Number
55033-90-4
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 Key
QHLKSZBFIJJREC-SPSUIZEHSA-N
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
Names and Synonyms
- Isorhamnetin 3-O-Neohesperidoside Common Name
- 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)- Synonym
- 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 Synonym
- Isorhamnetin 3-O-neohesperidoside Synonym
- Calendoflavoside Synonym
- Isorhamnetin 3-O-neohesperoside Synonym
- Isorhamnetin 3-O-neohesperidin Synonym
- ISORHAMNETIN-3-neohesperidoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.55 g/mol | CAS Common Chemistry |
| 624.5480000000003 g/mol | RDKit | |
| 624.548 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 | |
| Molar Refractivity | 145.0831999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 624.1690349439998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 624.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H32O16.
