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(rac/meso) -Astaxanthin

CAT: 1596-AR-A07228-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A07228-01Size:10 Units
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CAS Number
7542-45-2
Synonyms
(3,3'-dihydroxy-Beta, Beta-Carotene-4,4'-dione) (as per USP)
Molecular Formula
C40H52O4
Molecular Weight
596.85
API Name
Astaxanthin

Chemical Information

3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
CAS Number7542-45-2
PubChem CID5368397
IUPAC Name6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Molecular FormulaC40H52O4
Molecular Weight596.8
XLogP10.3
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1340
SMILES
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
InChIKey
MQZIGYBFDRPAKN-QISQUURKSA-N
Chemical Structure
2D Structure
2D structure of 3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
CAS: 7542-45-2
CID: 5368397
Formula: C40H52O4
MW: 596.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.8
XLogP310.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass596.38656014
Monoisotopic Mass596.38656014
Topological Polar Surface Area74.6 Ų
Heavy Atom Count44
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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