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

CAS: 524067-21-8 Cat. No.: B671001 分子式: C₂₃H₃₆O₂ 分子量: 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

同義語

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

保管条件

Room temperature

アクションタイプ

AGONIST

作用メカニズム

Vitamin D receptor agonist

製品の性質

ALogP

4.7

名前と識別子

カノニカル・スマイル

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

異性体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

分子量

344.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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