Becocalcidiol , Vitamin D receptor agonist, CAS No.524067-21-8, Vitamin D receptor agonist

CAS: 524067-21-8 Cat. No.: B671001 Fórmula: C₂₃H₃₆O₂ Peso molecular: 344.5 PubChem CID: 5289547

Synonyms

Becocalcidiol | AKOS040750718 | Becocalcidiol [USAN:INN] | DP-006 | (1R,3R)-2-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1S)-1-methylpropyl]octahydro-4H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol | CHEMBL2104955 | N75R59YD0F | Q27095556 | BECOCA

Storage

Room temperature

Specifications

Sinónimos

Becocalcidiol | AKOS040750718 | Becocalcidiol [USAN:INN] | DP-006 | (1R,3R)-2-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(1S)-1-methylpropyl]octahydro-4H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol | CHEMBL2104955 | N75R59YD0F | Q27095556 | BECOCA

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Mecanismo de acción

Vitamin D receptor agonist

Propiedades del producto

ALogP

4.7

Nombres e identificadores

Sonrisas canónicas

CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

IUPAC Name

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

InChIKey

QSLUXQQUPXBIHH-YHSKWIAJSA-N

INCHI

1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

Isómeros SMILES

CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

PubChem CID

5289547

Peso molecular

344.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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 Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 344.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 344.272 Da
• Monoisotopic Mass: 344.272 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 557.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1