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Calcipotriol

CAT: 0013-GTR19175071-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19175071-04Size:50 mg
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Description
Calcipotriol
CAS Number
112965-21-6
Product Name Alternative
Inhibit, MC903, MC-903, MC 903, Inhibitor, Calcipotriene, Calcipotriol, Vitamin D, Vitamin D receptor, VD/VDR
Field of Research
Metabolism Research
Purity
98.05% (May vary between batches)
Solubility
DMSO:122.5 mg/mL (296.9 mM) ; Ethanol:50 mg/mL (121.18 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (9.69 mM)
Smiles
C[C@H] (\C=C\[C@@H] (O) C1CC1) [C@H]1CC[C@H]2\C (CCC[C@]12C) =C\C=C1\C[C@@H] (O) C[C@H] (O) C1=C
Molecular Formula
C27H40O3
Molecular Weight
412.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Calcipotriol

Calcipotriol is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic and a drug allergen. It is a triol, a secondary alcohol, a seco-cholestane, a hydroxy seco-steroid and a member of cyclopropanes.

CAS Number112965-21-6
PubChem CID5288783
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H40O3
Molecular Weight412.6
XLogP4.3
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity743
SMILES
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKey
LWQQLNNNIPYSNX-UROSTWAQSA-N
Chemical Structure
2D Structure
2D structure of Calcipotriol
CAS: 112965-21-6
CID: 5288783
Formula: C27H40O3
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass412.29774513
Monoisotopic Mass412.29774513
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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