inecalcitol - Moligand™ , Vitamin D receptor agonist, CAS No.163217-09-2, Vitamin D receptor agonist

CAS: 163217-09-2 Cat. No.: I611061 Summenformel: C₂₆H₄₀O₃ Molekulargewicht: 400.6 PubChem CID: 6915835

GRADE & PURITY Moligand™

Synonyms

DB04796 | Inecalcitol | HY-32344 | 1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AR,7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1,5-DIMETHYL-3-HEXYN-1-YL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3R)- | UNII-05FZV98342 | Urazole, 97% | (7E)-(1R,3R,14R)-19-nor-23-yne-9,

Storage

Room temperature

Specifications

Synonyme

DB04796 | Inecalcitol | HY-32344 | 1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AR,7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1,5-DIMETHYL-3-HEXYN-1-YL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3R)- | UNII-05FZV98342 | Urazole, 97% | (7E)-(1R,3R,14R)-19-nor-23-yne-9,

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Vitamin D receptor agonist

Produkteigenschaften

• ALogP: 4.4

Namen und Kennungen

• Kanonisches Lächeln: CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
• IUPAC Name: (1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• InChIKey: HHGRMHMXKPQNGF-WNSNRMDMSA-N
• INCHI: 1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1
• Isomere SMILES: C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
• Alternative CAS-Nummer: 163217-09-2
• PubChem CID: 6915835
• MeSH-Eintrag: (7E)-19-nor-9,10-seco-14bet-cholesta-5,7-dien-23-yne-, 1alpha, 3beta, 25-triol;inecalcitol;TX 522;TX 527;TX-522;TX-527;TX527 cpd
• Molekulargewicht: 400.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Ynones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Ynone - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

VDR Tclin Vitamin D3 receptor (1 Activities)

Discover Target: VDR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 400.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 400.298 Da
• Monoisotopic Mass: 400.298 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 707.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 163217-09-2, the molecular formula is C26H40O3, and the molecular weight is 400.6 g/mol. InChIKey HHGRMHMXKPQNGF-WNSNRMDMSA-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.