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Ergocalciferol (Vitamin D2) -d6

CAT: 1596-AR-V01567-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V01567-01Size:10 Units
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CAS Number
1311259-89-8
Molecular Formula
C28H38OD6
Molecular Weight
402.70
API Name
Ergocalciferol

Chemical Information

Vitamin D2-d6
CAS Number1311259-89-8
PubChem CID71752975
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5R)-7,7,7-trideuterio-5-methyl-6-(trideuteriomethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Molecular FormulaC28H44O
Molecular Weight402.7
XLogP7.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity678
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](CCC3=C)O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1/i1D3,2D3
InChIKey
MECHNRXZTMCUDQ-MPZUWEMMSA-N
Chemical Structure
2D Structure
2D structure of Vitamin D2-d6
CAS: 1311259-89-8
CID: 71752975
Formula: C28H44O
MW: 402.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.7
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass402.376876498
Monoisotopic Mass402.376876498
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity678
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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