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Calcitriol-d6

CAT: 0572-TRC-C144502-2.5MGSize: 2.5 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-C144502-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78782-99-7
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: I
Smiles
[2H]C([2H])([2H])C(O)(CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H]
Molecular Formula
C27 2H6 H38 O3
Molecular Weight
422.67
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
Additionnal Information
IUPAC name: (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
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

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
Loading 3D structure...
View on PubChemRaw 3D data
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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A11376-50Calcitriol D6 50mg
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A11376-10Calcitriol D6 10mg
AR-C05812-01Calcitriol EP Impurity A-d6 (5,6-trans Calcitriol-d6)
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