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Molecule
Clitorin
CAS: 55804-74-5 · C33H40O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55804-74-5
- Molecular Formula
- C33H40O19
- Molecular Mass
- 740.66 g/mol
Identifiers
CAS Registry Number
55804-74-5
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
WRXVPTMENPZUIZ-QEZWUOJGSA-N
InChI
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Names and Synonyms
- Clitorin Synonym
- 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- 3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Clitorin Synonym
- Kaempferol 3-(2G-rhamnosylrutinoside) Synonym
- Kaempferol 3-O-(2,6-α-L-dirhamnopyranosyl-β-D-glucopyranoside) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 740.66 g/mol | CAS Common Chemistry |
| 740.6640000000008 g/mol | RDKit | |
| 740.664 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WRXVPTMENPZUIZ-QEZWUOJGSA-N | CAS Common Chemistry |
| Name | Clitorin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 308.12 Ų | RDKit |
| 304.21 Ų | chempirical lib | |
| LogP | -2.5408999999999984 | RDKit |
| -2.5409 | RDKit | |
| Molar Refractivity | 169.75279999999984 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 740.2163790600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 740.66 g/mol. Edit any field — others recompute live.
