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Alfacalcidol-D6 5mg

CAT: 0628-A21142-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A21142-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1641940-94-4

Chemical Information

Alfacalcidol-D6
CAS Number1641940-94-4
PubChem CID66577031
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O2
Molecular Weight406.7
XLogP6.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity643
SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1/i1D3,2D3
InChIKey
OFHCOWSQAMBJIW-VLUFQIGVSA-N
Chemical Structure
2D Structure
2D structure of Alfacalcidol-D6
CAS: 1641940-94-4
CID: 66577031
Formula: C27H44O2
MW: 406.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.7
XLogP36.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass406.371791118
Monoisotopic Mass406.371791118
Topological Polar Surface Area40.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity643
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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