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Molecule
Kaempferol 3-O-Sophoroside 7-O-Rhamnoside
CAS: 93098-79-4 · C33H40O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93098-79-4
- Molecular Formula
- C33H40O20
- Molecular Mass
- 756.66 g/mol
Identifiers
CAS Registry Number
93098-79-4
SMILES
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
VRYWDBDPXMHHGE-IAYTZLMWSA-N
InChI
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1
Names and Synonyms
- Kaempferol 3-O-Sophoroside 7-O-Rhamnoside Synonym
- 4H-1-Benzopyran-4-one, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- 7-[(6-Deoxy-α-L-mannopyranosyl)oxy]-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 3-O-sophoroside 7-O-rhamnoside Synonym
- Kaempferol 3-O-β-D-sophoroside 7-O-α-L-rhamnoside Synonym
- Kaempferol 3-sophoroside 7-rhamnoside Synonym
- Kaempferol 3-O-β-sophoroside-7-O-α-rhamnoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 756.66 g/mol | CAS Common Chemistry |
| 756.6630000000004 g/mol | RDKit | |
| 756.663 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRYWDBDPXMHHGE-IAYTZLMWSA-N | CAS Common Chemistry |
| Name | Kaempferol 3-O-sophoroside 7-O-rhamnoside | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 328.34999999999997 Ų | RDKit |
| 328.35 Ų | RDKit | |
| 324.44 Ų | chempirical lib | |
| LogP | -3.919599999999997 | RDKit |
| -3.9196 | RDKit | |
| Molar Refractivity | 171.26159999999982 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 756.2112936799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 756.66 g/mol. Edit any field — others recompute live.
