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Calcipotriol monohydrate

CAT: 0931-TQ0244-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0244-01Size:5 mg
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CAS Number
147657-22-5
Target
Vitamin
Related Pathways
Metabolism
Purity
0.9995
Bioactivity
Calcipotriol monohydrate is an analog of Vitamin D3 with a high affinity for the vitamin D receptor. Calcipotriol monohydrate can be used for studies about psoriasis.
Smiles
O.[H][C@@]12CC[C@H]([C@H](C)\C=C\[C@@H](O)C3CC3)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C
Molecular Formula
C27H42O4
Molecular Weight
430.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Calcipotriene hydrate

Calcipotriol hydrate is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.

CAS Number147657-22-5
PubChem CID49800068
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;hydrate
Molecular FormulaC27H42O4
Molecular Weight430.6
Topological Polar Surface Area61.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count31
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.O
InChI
InChI=1S/C27H40O3.H2O/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;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1
InChIKey
XBKHACNRWFKJNC-MANNPBRJSA-N
Chemical Structure
2D Structure
2D structure of Calcipotriene hydrate
CAS: 147657-22-5
CID: 49800068
Formula: C27H42O4
MW: 430.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass430.30830982
Monoisotopic Mass430.30830982
Topological Polar Surface Area61.7 Ų
Heavy Atom Count31
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 Count2
Compound Is CanonicalizedYes

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