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Didocosahexaenoin

CAT: 0926-ZEA53805-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-ZEA53805-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124538-05-2
MDL Number
MFCD00673517
Smiles
CCC=CCC=CCC=CCC=CCC=CCC=CCCC (=O) OCC (COC (=O) CCC=CCC=CCC=CCC=CCC=CCC=CCC) O
Molecular Formula
C47H68O5
Molecular Weight
713 g/mol
Controlled
No

Chemical Information

1,3-Didocosahexaenoin
CAS Number124538-05-2
PubChem CID53389484
IUPAC Name[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Molecular FormulaC47H68O5
Molecular Weight713.0
XLogP12.2
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count34
Heavy Atom Count52
Formal Charge0
Complexity1120
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
InChIKey
MXYFTPKXCFFQRG-GZSOIYOPSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Didocosahexaenoin
CAS: 124538-05-2
CID: 53389484
Formula: C47H68O5
MW: 713.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.0
XLogP312.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count34
Exact Mass712.50667527
Monoisotopic Mass712.50667527
Topological Polar Surface Area72.8 Ų
Heavy Atom Count52
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count12
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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