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Calcifediol-D6 25mg

CAT: 0628-A11358-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A11358-25Size:25 mg
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CAS Number
78782-98-6

Chemical Information

D6-25-hydroxyvitamin D3
CAS Number78782-98-6
PubChem CID66577010
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Molecular FormulaC27H44O2
Molecular Weight406.7
XLogP6.2
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity655
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](CCC3=C)O)C)(C([2H])([2H])[2H])O
InChI
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1/i3D3,4D3
InChIKey
JWUBBDSIWDLEOM-QFVHMXLQSA-N
Chemical Structure
2D Structure
2D structure of D6-25-hydroxyvitamin D3
CAS: 78782-98-6
CID: 66577010
Formula: C27H44O2
MW: 406.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.7
XLogP36.2
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
Complexity655
Isotope Atom Count6
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-C125702-0.5MGCalcifediol-d6
HY-32351ASCalcifediol-d6 (monohydrate)
sc-353127Calcifediol - Labeled d6
TRC-B691236-25MG3-O-tert-Butyldimethylsilyl Calcifediol-D6
B2140-25Calcifediol

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