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Thromboxane B2-d4

CAT: 1596-AR-T04990-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-T04990-05Size:150
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CAS Number
1346112-79-5
Molecular Formula
C20H30D4O6
Molecular Weight
374.51
API Name
Thromboxane

Chemical Information

Thromboxane B2-d4
CAS Number1346112-79-5
PubChem CID16061116
IUPAC Name(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
Molecular FormulaC20H34O6
Molecular Weight374.5
XLogP2.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count26
Formal Charge0
Complexity448
SMILES
[2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@H]1[C@H](CC(O[C@@H]1/C=C/[C@H](CCCCC)O)O)O
InChI
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2
InChIKey
XNRNNGPBEPRNAR-LCGOHBJFSA-N
Chemical Structure
2D Structure
2D structure of Thromboxane B2-d4
CAS: 1346112-79-5
CID: 16061116
Formula: C20H34O6
MW: 374.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.5
XLogP32.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass374.26064578
Monoisotopic Mass374.26064578
Topological Polar Surface Area107 Ų
Heavy Atom Count26
Formal Charge0
Complexity448
Isotope Atom Count4
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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