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1alpha-Hydroxy VD4

CAT: 0931-T10050-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10050-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143032-85-3
Target
Others, Vitamin
Related Pathways
Metabolism, Others
Bioactivity
1alpha-Hydroxy VD4 can effectively induce the differentiation of monoblastic leukaemia U937, P39/TSU, and P31/FUJ cells.
Smiles
[H][C@@]12CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C
Molecular Formula
C28H46O2
Molecular Weight
414.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1alpha-Hydroxy VD4
CAS Number143032-85-3
PubChem CID9909748
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC28H46O2
Molecular Weight414.7
XLogP7.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity672
SMILES
C[C@H](CC[C@H](C)C(C)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
InChI
InChI=1S/C28H46O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h11-12,18-20,24-27,29-30H,5,7-10,13-17H2,1-4,6H3/b22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
InChIKey
NEETXMRNUNEBRH-GOTXBORWSA-N
Chemical Structure
2D Structure
2D structure of 1alpha-Hydroxy VD4
CAS: 143032-85-3
CID: 9909748
Formula: C28H46O2
MW: 414.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.7
XLogP37.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass414.349780706
Monoisotopic Mass414.349780706
Topological Polar Surface Area40.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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