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Calcitriol D6 10mg

CAT: 0628-A11376-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A11376-10Size:10 mg
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CAS Number
78782-99-7

Chemical Information

Calcitriol-d6

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CAS Number78782-99-7
PubChem CID13019073
IUPAC Nametrans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight422.7
XLogP5.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
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])O
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1/i3D3,4D3
InChIKey
GMRQFYUYWCNGIN-HLEVXKMQSA-N
Chemical Structure
2D Structure
2D structure of Calcitriol-d6
CAS: 78782-99-7
CID: 13019073
Formula: C27H44O3
MW: 422.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight422.7
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass422.36670574
Monoisotopic Mass422.36670574
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
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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