Calcipotriol 5mg

CAT: 0628-A11346-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A11346-5Size:5 mg

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CAS Number

112965-21-6

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 Number	112965-21-6
PubChem CID	5288783
IUPAC Name	trans-(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 Formula	C27H40O3
Molecular Weight	412.6
XLogP	4.3
Topological Polar Surface Area	60.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	743

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

CAS: 112965-21-6

CID: 5288783

Formula: C27H40O3

MW: 412.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	412.6
XLogP3	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	412.29774513
Monoisotopic Mass	412.29774513
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	743
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
A11342-5	Calcipotriol monohydrate 5mg
A20634-5	Calcipotriol Impurity C 5mg
A11346-100	Calcipotriol 100mg
A11346-25	Calcipotriol 25mg
A11346-50	Calcipotriol 50mg
A11346-10	Calcipotriol 10mg
A10173-5	Calcitriol 5mg
A21213-50	24R-Calcipotriol 50mg
A11342-50	Calcipotriol monohydrate 50mg
A11342-100	Calcipotriol monohydrate 100mg

Alternative Products

Catalog	Name
A3271-50	Calcipotriol
TMIJ-0173-01	Calcipotriol-d4
TQ0244-01	Calcipotriol monohydrate
MBS3845644-01	24R-Calcipotriol
abx185970-01	Calcipotriol hydrate
MBS5797695	Impurity of Calcipotriol

Calcipotriol 5mg

Chemical Information

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