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Carthamus
CAS: 36338-96-2 | C43H42O22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36338-96-2
Molecular Formula:
C43H42O22
Molecular Mass:
910.79 g/mol
Names and Synonyms:
Carthamus
4-Cyclohexene-1,3-dione, 6-β-D-glucopyranosyl-2-[[(3S)-3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-, (2Z,6S)-
4-Cyclohexene-1,3-dione, 6-β-D-glucopyranosyl-2-[[3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-, [S-(R*,R*)]-
4-Cyclohexene-1,3-dione, 6-β-D-glucopyranosyl-2-[[(3S)-3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-, (2Z,6S)-
(2Z,6S)-6-β-D-Glucopyranosyl-2-[[(3S)-3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-4-cyclohexene-1,3-dione
Carthamin
C.I. Natural Red 26
Liofresh Red CR
Natural Red 26
Carthamus (dye)
Carthamus
Safflower red
Carthamus Red AP
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C(/C=C2/C(=O)C(C(=O)/C=C/c3ccc(O)cc3)=C(O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C1=O
InChI:
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/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 | 910.79 g/mol | CAS Common Chemistry |
| 910.7870000000005 g/mol | RDKit | |
| 910.2167729840003 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C(=O)C(=CC=3C(=O)C(C(=O)C=CC4=CC=C(O)C=C4)=C(O)C(O)(C3O)C5OC(CO)C(O)C(O)C5O)C(=O)C(O)(C2O)C6OC(CO)C(O)C(O)C6O | CAS Common Chemistry |
| InChI | InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLYGSPLCNKYESI-RSUQVHIMSA-N | CAS Common Chemistry |
| Name | Carthamus | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 407.26000000000005 Ų | RDKit |
| LogP | -3.793199999999993 | RDKit |
| Molar Refractivity | 213.79799999999986 | RDKit |
