MC 1046 - ≥91% , CAS No.126860-83-1

CAS: 126860-83-1 Cat. No.: M649963 분자식: C₂₇H₃₈O₃ 분자량: 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

개요

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

동의어

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-

사양 및 순도

≥91%

생화학 및 생리적 메커니즘

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

보관 조건

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

배송

Wet ice

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작업 유형

ACTIVATOR

순수함

≥91%

이름과 식별자

• 정식 스마일: 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
• 이성체 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
• 분자량: 410.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥91% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 126860-83-1, the molecular formula is C27H38O3, and the molecular weight is 410.59 g/mol. InChIKey KKDBQSPKXAUHPH-NRCQPIEOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.