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Safflower Yellow

CAT: 1596-AR-S09777-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S09777-02Size:25 Units
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CAS Number
36338-96-2
Molecular Formula
C43H42O22
Molecular Weight
910.79
API Name
Safflower

Chemical Information

Carthamin

Carthamin is a hydroxycinnamic acid.

CAS Number36338-96-2
PubChem CID135565560
IUPAC Name(2Z,6S)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3S)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione
Molecular FormulaC43H42O22
Molecular Weight910.8
XLogP-2.5
Topological Polar Surface Area407
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count22
Rotatable Bond Count11
Heavy Atom Count65
Formal Charge0
Complexity2100
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C([C@@](C(=C(C2=O)/C=C\3/C(=O)C(=C([C@](C3=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)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
InChIKey
WLYGSPLCNKYESI-RSUQVHIMSA-N
Chemical Structure
2D Structure
2D structure of Carthamin
CAS: 36338-96-2
CID: 135565560
Formula: C43H42O22
MW: 910.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight910.8
XLogP3-2.5
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count22
Rotatable Bond Count11
Exact Mass910.21677296
Monoisotopic Mass910.21677296
Topological Polar Surface Area407 Ų
Heavy Atom Count65
Formal Charge0
Complexity2100
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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