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25-Hydroxy Vitamin D2-d6

CAT: 0572-TRC-H995822-1MGSize: 1 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-H995822-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262843-46-8
Synonyms
Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4-dimethyl-5-(methyl-d3)-2-hexen-1-yl-6,6,6-d3]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-; 25-Hydroxyvitamin D2-(26,26,26,27,27,27-d6); 26,26,26,27,27,27-Hexadeutero-25-hydroxyvitamin D2; d6-25-Hydroxyvitamin D2
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: II
Smiles
[2H]C([2H])([2H])C(O)([C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C)C([2H])([2H])[2H]
Molecular Formula
C28 2H6 H38 O2
Molecular Weight
418.68
InChI
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1/i4D3,5D3
Additionnal Information
IUPAC name: (1S,3Z)-3-[(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-methylidenecyclohexan-1-ol
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

25-Hydroxy VD2-D6

See also: 26,26,26,27,27,27-Hexadeutero-25-hydroxyvitamin D2 (annotation moved to).

CAS Number1262843-46-8
PubChem CID66577027
IUPAC Name(1S,3Z)-3-[(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-methylidenecyclohexan-1-ol
Molecular FormulaC28H44O2
Molecular Weight418.7
XLogP6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity725
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])O
InChI
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1/i4D3,5D3
InChIKey
KJKIIUAXZGLUND-SGQRFKNGSA-N
Chemical Structure
2D Structure
2D structure of 25-Hydroxy VD2-D6
CAS: 1262843-46-8
CID: 66577027
Formula: C28H44O2
MW: 418.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.7
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass418.371791118
Monoisotopic Mass418.371791118
Topological Polar Surface Area40.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity725
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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