Tisocalcitate - ≥95% , CAS No.156965-06-9

CAS: 156965-06-9 Cat. No.: T1323055 Numéro CE: 814-495-3 PubChem CID: 9913924

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

propan-2-yl (E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate

InChIKey

AUMBXYDXKLLKEK-BGMQPCSBSA-N

INCHI

1S/C31H48O5/c1-19(2)36-29(35)30(5,6)28(34)15-10-20(3)25-13-14-26-22(9-8-16-31(25,26)7)11-12-23-17-24(32)18-27(33)21(23)4/h10-12,15,19-20,24-28,32-34H,4,8-9,13-14,16-18H2,1-3,5-7H3/b15-10+,22-11+,23-12-/t20-,24-,25-,26+,27+,28-,31-/m1/s1

Isomères SMILES

C[C@H](/C=C/[C@H](C(C)(C)C(=O)OC(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

CAS alternatif

156965-06-9

PubChem CID

9913924

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 Fatty acid esters Beta hydroxy acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Beta-hydroxy acid - Fatty acid ester - Hydroxy acid - Fatty acyl - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - 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: 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

• Poids moléculaire: 500.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 500.35 Da
• Monoisotopic Mass: 500.35 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 910.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1