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Molecule

Carthamus

CAS: 36338-96-2 · C43H42O22

2D Structure

3D Structure

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Basic Information

CAS Registry Number
36338-96-2
Molecular Formula
C43H42O22
Molecular Mass
910.79 g/mol

Identifiers

CAS Registry Number

36338-96-2

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 Key

WLYGSPLCNKYESI-RSUQVHIMSA-N

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

Names and Synonyms

  • Carthamus Common Name
  • 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)- Synonym
  • 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*)]- Synonym
  • 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)- Synonym
  • (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 Synonym
  • Carthamin Synonym
  • C.I. Natural Red 26 Synonym
  • Liofresh Red CR Synonym
  • Natural Red 26 Synonym
  • Carthamus (dye) Synonym
  • Carthamus Synonym
  • Safflower red Synonym
  • Carthamus Red AP Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 910.79 g/mol CAS Common Chemistry
910.7870000000005 g/mol RDKit
910.787 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
407.26 Ų RDKit
LogP -3.793199999999993 RDKit
-3.7932 RDKit
Molar Refractivity 213.79799999999986 cm³/mol RDKit
Ring Count 6 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3256 RDKit
0.33 chempirical lib
Exact Mass 910.2167729840003 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 910.79 g/mol. Edit any field — others recompute live.

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