CAS 113082-99-8

(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol

Description:

The chemical substance with the name "(1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol" and CAS number "113082-99-8" is a complex organic compound characterized by its intricate stereochemistry and multiple functional groups. It features a cyclohexanediol structure, indicating the presence of hydroxyl (-OH) groups, which contribute to its potential reactivity and solubility in polar solvents. The compound also contains cyclopropyl and indene moieties, which may influence its biological activity and interaction with other molecules. The presence of multiple stereocenters suggests that it may exhibit specific stereochemical properties, which can be crucial for its function in biological systems or as a pharmaceutical agent. Overall, this compound's unique structure and functional groups may provide interesting avenues for research in medicinal chemistry and organic synthesis.

Formula: C₂₇H₄₀O₃

InChI: InChI=1S/C27H40O3/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/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1

InChI key: InChIKey=LWQQLNNNIPYSNX-GMGGYIQASA-N

SMILES: C[C@@]12[C@](\C(=C\C=C/3\C(=C)[C@@H](O)C[C@H](O)C3)\CCC1)(CC[C@@]2([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])[H]

Synonyms:

• 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1α,3β,5E,7E,22E,24S)-
• PRI 2205
• (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
• 5,6-trans-Calcipotriol
• 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3S,5E)-

Calcipotriene Related Compound C ((5E,7E,22E,24S)-24-Cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1α,3β,24-triol)

CAS: 113082-99-8

Other cyclanic, cyclenic or cycloterpenic alcohols and their halogenated, sulfonated, nitrated or nitrosated derivatives

Formula: C₂₇H₄₀O₃

Color and Shape: Powder

Molecular weight: 412.29775

Ref: 45-1086152

Calcipotriol EP Impurity C (Calcipotriene USP Related Compound C, (5E)-Calcipotriene)

CAS: 113082-99-8

Formula: C₂₇H₄₀O₃

Color and Shape: White To Off-White Solid

Molecular weight: 412.61

Ref: 4Z-C-148007

Calcipotriol Impurity C

CAS: 113082-99-8

Calcipotriol Impurity C

Purity: 98%

Molecular weight: 412.6g/mol

Ref: 54-OR1034234

Calcipotriol EP Impurity C

CAS: 113082-99-8

Formula: C₂₇H₄₀O₃

Molecular weight: 412.60

Ref: ST-EA-CP-C48003

(5E)-Calcipotriene

Controlled Product

CAS: 113082-99-8

Impurity Calcipotriol EP Impurity C
Stability Temperature Sensitive
Applications The trans-isomeric impurity of Calcipotriene (C144200) and a vitamin D3 analogue with antitumor effects.
Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package
References Wietrzyk, J. et al.: Anti-Cancer Drugs, 18, 447 (2007); Wietrzyk, J. et al.: Anticancer Res., 27, 3387 (2007); Filip, B. et al.: J. Ster. Biochem. Mol. Biol., 121, 399 (2010);

Formula: C₂₇H₄₀O₃

Color and Shape: Neat

Molecular weight: 412.60

Ref: TR-C144210

(5E)-Calcipotriene

CAS: 113082-99-8

(5E)-Calcipotriene is a synthetic, natural, and analytical chemical. It is a white to off-white powder with a melting point of about 122 °C. (5E)-Calcipotriene has been used as an analytical standard for HPLC and as an impurity in the synthesis of calcitriol. The International Union of Pure and Applied Chemistry (IUPAC) name for this compound is 5Z,7Z,11Z,15Z-eicosapentaenoic acid. It can also be found in the form of 5Z,8Z,11Z,14E-eicosapentaenoic acid.

Formula: C₂₇H₄₀O₃

Purity: Min. 95%

Molecular weight: 412.6 g/mol

Ref: 3D-IC19633

Calcipotriol Impurity C

CAS: 113082-99-8

Calcipotriol Impurity C is the impurity of Calcipotriol. Calcipotriol is a VDR-like receptors ligand.

Formula: C₂₇H₄₀O₃

Purity: 98%

Color and Shape: Solid

Molecular weight: 412.614

Ref: TM-T13590