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

CAS: 93129-94-3 Cat. No.: T489508 Fórmula: C₂₇H₄₆O₄ Peso molecular: 434.65 Número CE: 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

Sinónimos

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

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488196421

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196421

Sorrisos canónicos

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

SMILES isoméricas

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

CAS alternativo

57333-96-7

PubChem CID

9910819

Peso molecular

434.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 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

Perguntas frequentes

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.