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Pefcalcitol

CAT: 0931-T63626-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T63626-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
381212-03-9
Target
Others, Vitamin
Related Pathways
Others, Metabolism
Bioactivity
Pefcalcitol is a novel antipsoriatic prodrug candidate containing a 16-en-22-oxa-vitamin D3 structure.
Smiles
C[C@@]12[C@](/C(=C/C=C/3\C(=C)[C@@H](O)C[C@H](O)C3)/CCC1)(CC=C2[C@@H](OCC(NCC(C(F)(F)F)(F)F)=O)C)[H]
Molecular Formula
C26H34F5NO4
Molecular Weight
519.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pefcalcitol

Pefcalcitol has been investigated for the basic science of Psoriasis.

CAS Number381212-03-9
PubChem CID16122802
IUPAC Name2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
Molecular FormulaC26H34F5NO4
Molecular Weight519.5
XLogP3.5
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity954
SMILES
C[C@@H](C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F
InChI
InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1
InChIKey
SVCSMAZYWOQCBW-NVJMFHFGSA-N
Chemical Structure
2D Structure
2D structure of Pefcalcitol
CAS: 381212-03-9
CID: 16122802
Formula: C26H34F5NO4
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.5
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass519.24079938
Monoisotopic Mass519.24079938
Topological Polar Surface Area78.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19185012-01Pefcalcitol

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