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Alloxanthin

CAT: 0926-DBA38031-01Size: 2.5 mLDry Ice: NoHazardous: No
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CAT#:0926-DBA38031-01Size:2.5 mL
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CAS Number
28380-31-6
MDL Number
MFCD07784179
Smiles
COC1=CC (=CC (=C1) C2=C (C=CC (=C2) [N+] (=O) [O-]) C (=O) O) OC
Molecular Formula
C40H52O2
Molecular Weight
564.80 g/mol
Controlled
No

Chemical Information

Alloxanthin

Alloxanthin/Tetradehydrozeaxanthin/(Cynthiaxanthin)/(Pectenoxanthin) is a diterpenoid.

CAS Number28380-31-6
PubChem CID6443740
IUPAC Name(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Molecular FormulaC40H52O2
Molecular Weight564.8
XLogP10.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity1310
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChIKey
DVICWXUADSCSLL-DDEWRDOISA-N
Chemical Structure
2D Structure
2D structure of Alloxanthin
CAS: 28380-31-6
CID: 6443740
Formula: C40H52O2
MW: 564.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.8
XLogP310.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass564.396730897
Monoisotopic Mass564.396730897
Topological Polar Surface Area40.5 Ų
Heavy Atom Count42
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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