Pefcalcitol

CAT: 0013-GTR19185012-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19185012-01Size:25 mg

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Description

Pefcalcitol is a prodrug candidate for psoriasis research, featuring a modified 16-en-22-oxa-vitamin D3 scaffold. It is designed for investigating vitamin D receptor-mediated pathways in dermatological research, with studies conducted in both cellular and animal models of hyperproliferative skin disorders.

CAS Number

381212-03-9

Field of Research

Metabolism Research

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

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Pefcalcitol

Pefcalcitol has been investigated for the basic science of Psoriasis.

CAS Number	381212-03-9
PubChem CID	16122802
IUPAC Name	2-[(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 Formula	C26H34F5NO4
Molecular Weight	519.5
XLogP	3.5
Topological Polar Surface Area	78.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	954

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

CAS: 381212-03-9

CID: 16122802

Formula: C26H34F5NO4

MW: 519.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	519.5
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	519.24079938
Monoisotopic Mass	519.24079938
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	954
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T63626-01	Pefcalcitol

Pefcalcitol

Chemical Information

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