Calcipotriol Impurity C

CAT: 0804-HY-75035-01Size: 1 mgDry Ice: NoHazardous: No

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Description

Calcipotriol Impurity C is the impurity of Calcipotriol, Calcipotriol is a ligand of VDR-like receptors. Target: VDR

CAS Number

113082-99-8

UNSPSC

12352211

Hazard Statement

H300

Target

VD/VDR

Type

Reference compound

Related Pathways

Vitamin D Related/Nuclear Receptor

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/Calcipotriol-Impurity-C.html

Purity

99.20

Solubility

DMSO : ≥ 100 mg/mL

Smiles

O[C@H]1C[C@H](O)C(/C(C1)=C/C=C2[C@]3([H])CC[C@H]([C@H](C)/C=C/[C@H](C4CC4)O)[C@@]3(C)CCC/2)=C

Molecular Formula

C27H40O3

Molecular Weight

412.60

Precautions

H300

Shipping Conditions

Room Temperature

Storage Conditions

4°C (Powder, protect from light, stored under nitrogen)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Calcipotriol, (5E)-

CAS Number	113082-99-8
PubChem CID	9801803
IUPAC Name	trans-(1R,3S,5E)-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-GMGGYIQASA-N

Chemical Structure

2D Structure

CAS: 113082-99-8

CID: 9801803

Formula: C27H40O3

MW: 412.6

Interactive 3D Structure

Loading 3D structure...

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
HY-15265	Impurity F of Calcipotriol
HY-10001-01	Calcipotriol
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HY-15266-01	24R-Calcipotriol
HY-10001R-01	Calcipotriol (Standard)
HY-13293-01	Impurity C of Calcitriol
HY-10001AR-01	Calcipotriol (monohydrate) (Standard)
HY-13292-01	Impurity B of Calcitriol
HY-131256	Cetirizine Impurity C
HY-133248	Daclatasvir Impurity C

Alternative Products

Catalog	Name
KLB13369-01	Impurity of calcipotriol
T13590-01	Calcipotriol Impurity C
MBS3845646-01	Impurity F of Calcipotriol
TRC-C144235-5MG	Calcipotriol Impurity G
RM-C120964-01	Calcipotriol Impurity 64
AR-C01102-01	Calcipotriol Impurity 1
AR-C05725-01	Calcipotriol Impurity 8
RM-C120952-01	Calcipotriol Impurity 52
RM-C120955-01	Calcipotriol Impurity 55
RM-C120963-01	Calcipotriol Impurity 63

Calcipotriol Impurity C

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