Calcitriol Impurities D - ≥95% , CAS No.103656-40-2

CAS: 103656-40-2 Cat. No.: C650014 Molecular Weight: 430.66 PubChem CID: 9547481

GRADE & PURITY ≥95%

Synonyms

UNII-F35KTH803S | DB15557 | (5Z,7E)-(1S,3R)-24a-homo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol | AS-82280 | LMST03020366 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]

Storage

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

Shipped In

Wet ice

Overview

Calcitriol Impurities D is the impurity of Calcitriol, Calcitriol is the hormonally active form of vitamin D, Calcitriol is the active metabolite of vitamin D3 that activates the vitamin D receptor (VDR).Target: vitamin D receptor

Form:Solid

Specifications

Synonyms

UNII-F35KTH803S | DB15557 | (5Z, 7E)-(1S, 3R)-24a-homo-9, 10-seco-5, 7, 10(19)-cholestatriene-1, 3, 25-triol | AS-82280 | LMST03020366 | (1R, 3S, 5Z)-5-[(2E)-2-[(1R, 3aS, 7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-2, 3, 3a, 5, 6, 7-hexahydro-1H-inden-4-ylidene]

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Calcitriol Impurities D is the impurity of Calcitriol, Calcitriol is the hormonally active form of vitamin D, Calcitriol is the active metabolite of vitamin D3 that activates the vitamin D receptor (VDR).\nTarget: vitamin D receptor

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
• IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• InChIKey: WKTIGYIYJKESCJ-JJWMBMNSSA-N
• INCHI: 1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
• Isomeric SMILES: C[C@H](CCCCC(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
• PubChem CID: 9547481
• Molecular Weight: 430.66

Taxonomic Classification

Taxonomy Tree

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

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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (232.20 mM; Need ultrasonic)
• Molecular Weight: 430.700 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 430.345 Da
• Monoisotopic Mass: 430.345 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 703.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 1