Atocalcitol - ≥98% , CAS No.302904-82-1

CAS: 302904-82-1 Cat. No.: A646565 Formule: C₃₂H₄₆O₄ Poids moléculaire: 494.71 PubChem CID: 6445225

GRADE & PURITY ≥98%

Synonyms

HY-32346 | (1S,3R,5Z,7E,20R)-20-(3-(2-HYDROXYPROPAN-2-YL)BENZYLOXYMETHYL)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3GB-DIOL | Atocalcitol [INN] | AC-8890 | (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis.

Form:Solid

Specifications

Synonymes

HY-32346 | (1S,3R,5Z,7E,20R)-20-(3-(2-HYDROXYPROPAN-2-YL)BENZYLOXYMETHYL)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3GB-DIOL | Atocalcitol [INN] | AC-8890 | (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis.

Conditions de stockage de stockage

Protected from light,Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC(COCC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C

IUPAC Name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

InChIKey

CFIFSLBCJAXYTC-FJLAUVHZSA-N

INCHI

1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1

Isomères SMILES

C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

CAS alternatif

302904-82-1

PubChem CID

6445225

Poids moléculaire

494.71

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 Phenylpropanes Benzylethers Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Triterpenoid - Phenylpropane - Benzylether - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic 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: 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 25 mg/mL (50.53 mM; ultrasonic and warming and heat to 60°C)
• Poids moléculaire: 494.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 494.34 Da
• Monoisotopic Mass: 494.34 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 841.000
• 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