Tacalcitol monohydrate - ≥98% , CAS No.93129-94-3

CAS: 93129-94-3 Cat. No.: T489508 Summenformel: C₂₇H₄₆O₄ Molekulargewicht: 434.65 EG-Nummer: 871-018-1 PubChem CID: 9910819

GRADE & PURITY ≥98%

Synonyms

B3Q63NVN9R | TACALCITOL MONOHYDRATE | Tacalcitol hydrate (JP17) | (+)-(5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,24-triol monohydrate | TACALCITOL HYDRATE [JAN] | UNII-B3Q63NVN9R | PD143597 | Curatoderm (TN) | Bonalfa high (TN) | SCHEMBL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

B3Q63NVN9R | TACALCITOL MONOHYDRATE | Tacalcitol hydrate (JP17) | (+)-(5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,24-triol monohydrate | TACALCITOL HYDRATE [JAN] | UNII-B3Q63NVN9R | PD143597 | Curatoderm (TN) | Bonalfa high (TN) | SCHEMBL

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488196421
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196421
• Kanonisches Lächeln: CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O.O
• IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
• InChIKey: UCLYOJXQGOXQKJ-XXBHHXRKSA-N
• INCHI: 1S/C27H44O3.H2O/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4;/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3;1H2/b20-9+,21-10-;/t18-,22-,23-,24+,25-,26+,27-;/m1./s1
• Isomere SMILES: C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C.O
• Alternative CAS-Nummer: 57333-96-7
• PubChem CID: 9910819
• Molekulargewicht: 434.65

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 Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Organic oxide - 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: Not available

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 434.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 434.34 Da
• Monoisotopic Mass: 434.34 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 676.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 93129-94-3, the molecular formula is C27H46O4, and the molecular weight is 434.65 g/mol. InChIKey UCLYOJXQGOXQKJ-XXBHHXRKSA-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.