MC 1046 - ≥91% , CAS No.126860-83-1

CAS: 126860-83-1 Cat. No.: M649963 Molecular Weight: 410.59 PubChem CID: 9547342

GRADE & PURITY ≥91%

Synonyms

9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-ONE, 24-CYCLOPROPYL-1,3-DIHYDROXY-, (1.ALPHA.,3.BETA.,5Z,7E,22E)- | UNII-G70BS4HF9Z | Calcipotriol, anhydrous impurity A [EP] | (5Z,7E,22E)-24-Cyclopropyl-1alpha,3beta-dihydroxy-9,10-secochola-5,7,10(19),22-tetraen-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

MC 1046(Impurity A of Calcipotriol) is an impurity of Calcipotriol; Calcipotriol (MC 903; Calcipotriene) is a ligand of VDR-like receptors.IC50 value:Target:Vitamin D3 analog that displays minimal effects on calcium homeostasis. Regulates cell differentiation and proliferation; Calcipotriol (MC 903; Calcipotriene) exhibits antiproliferative activity against human HL-60, HL60/MX2, MCF-7, T47D, SCC-25 and mouse WEHI-3 cancer cell lines.

Form:Solid

Specifications

Synonyms

9, 10-SECOCHOLA-5, 7, 10(19), 22-TETRAEN-24-ONE, 24-CYCLOPROPYL-1, 3-DIHYDROXY-, (1.ALPHA., 3.BETA., 5Z, 7E, 22E)- | UNII-G70BS4HF9Z | Calcipotriol, anhydrous impurity A [EP] | (5Z, 7E, 22E)-24-Cyclopropyl-1alpha, 3beta-dihydroxy-9, 10-secochola-5, 7, 10(19), 22-tetraen-

Specifications & Purity

≥91%

Biochemical and Physiological Mechanisms

MC 1046(Impurity A of Calcipotriol) is an impurity of Calcipotriol; Calcipotriol (MC 903; Calcipotriene) is a ligand of VDR-like receptors. \nIC50 value:\nTarget: \nVitamin D3 analog that displays minimal effects on calcium homeostasis. Regulates cell dif

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥91%

Names and Identifiers

• Canonical Smiles: CC(C=CC(=O)C1CC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
• IUPAC Name: (E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
• InChIKey: KKDBQSPKXAUHPH-NRCQPIEOSA-N
• INCHI: 1S/C27H38O3/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/h6-7,10,13,17,20,22-24,26,28,30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,26+,27-/m1/s1
• Isomeric SMILES: C[C@H](/C=C/C(=O)C1CC1)[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
• PubChem CID: 9547342
• Molecular Weight: 410.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Enones Acryloyl compounds Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Alpha,beta-unsaturated ketone - Enone - Cyclic alcohol - Acryloyl-group - Secondary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• External Descriptors: Vitamin D3 and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 410.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 410.282 Da
• Monoisotopic Mass: 410.282 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 784.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1