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Calcipotriene (MC903)

CAT: 0957-S3739-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S3739-10mM/1mLSize:10 mM/1mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112965-21-6
Synonyms
Calcipotriol
Target
Vitamin
Applications
Metabolism
Smiles
CC (C=CC (C1CC1) O) C2CCC3C2 (CCCC3=CC=C4CC (CC (C4=C) O) O) C
Molecular Formula
C27H40O3
Additionnal Information
Calcipotriene (MC903) is a synthetic derivative of calcitriol, a form of vitamin D. It can induce differentiation and suppresses proliferation of keratinocytes, reversing abnormal keratinocyte changes in psoriasis, and lead to normalization of epidermal growth. Calcipotriol is a synthetic VitD3 analogue with a high affinity for the vitamin D receptor.Solutions are unstable and should be fresh-prepared.
Storage Conditions
2 years -80 in solvent (in dark and seal)

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

Alternative Products

CatalogName
C09572-25mgCalcipotriene (MC903)
TRC-C144200-50MGCalcipotriene
CS-O-39752Calcipotriene-d4
TRC-C144220-5MG(24R)-Calcipotriene
TRC-C144210-0.5MG(5E)-Calcipotriene
sc-504577(5E) -Calcipotriene
TRC-C934330-100MG1beta-Calcipotriene
160137(24R) -Calcipotriene
AR-C01104-01Calcipotriene beta-Isomer
437398-01(5E,24R) -Calcipotriene

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