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1alpha, 25-Dihydroxy VD2-D6 5mg

CAT: 0628-A14969-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A14969-5Size:5 mg
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CAS Number
216244-04-1

Chemical Information

1alpha, 25-Dihydroxy VD2-D6

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CAS Number216244-04-1
PubChem CID66577026
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-7,7,7-trideuterio-6-hydroxy-5-methyl-6-(trideuteriomethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC28H44O3
Molecular Weight434.7
XLogP4.9
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity758
SMILES
[2H]C([2H])([2H])C([C@@H](C)/C=C/[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/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1/i4D3,5D3
InChIKey
ZGLHBRQAEXKACO-NHXRPVGSSA-N
Chemical Structure
2D Structure
2D structure of 1alpha, 25-Dihydroxy VD2-D6
CAS: 216244-04-1
CID: 66577026
Formula: C28H44O3
MW: 434.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight434.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass434.36670574
Monoisotopic Mass434.36670574
Topological Polar Surface Area60.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity758
Isotope Atom Count6
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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