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Lexacalcitol 1mg

CAT: 0628-A11482-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A11482-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131875-08-6

Chemical Information

Lexacalcitol

Lexacalcitol is a solid. This compound belongs to the vitamin D and derivatives class of chemicals. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. It is known to target the vitamin D3 receptor.

CAS Number131875-08-6
PubChem CID5288670
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC29H48O4
Molecular Weight460.7
XLogP4.9
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity734
SMILES
CCC(CC)(CCCO[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)O
InChI
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
InChIKey
KLZOTDOJMRMLDX-YBBVPDDNSA-N
Chemical Structure
2D Structure
2D structure of Lexacalcitol
CAS: 131875-08-6
CID: 5288670
Formula: C29H48O4
MW: 460.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass460.35526001
Monoisotopic Mass460.35526001
Topological Polar Surface Area69.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity734
Isotope Atom Count0
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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