Previtamin D3 , CAS No.1173-13-3

CAS: 1173-13-3 Cat. No.: P346240 Peso molecular: 384.64 Número EC: 214-634-2 PubChem CID: 5281058

Synonyms

DB15614 | (6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol | DTXSID90862573 | EINECS 214-634-2 | (6Z)-tacalciol | 3-CYCLOHEXEN-1-OL, 3-((1Z)-2-((1R,3AR,7AR)-1-((1R)-1,5-DIMETHYLHEXYL)-2,3,3A,6,7,7A-HEXAHYDRO-7A-METHYL-1H-INDEN-4-YL)ETHENYL)-4-METHYL-, (1S

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

DB15614 | (6Z)-(3S)-9, 10-seco-5(10), 6, 8-cholestatrien-3-ol | DTXSID90862573 | EINECS 214-634-2 | (6Z)-tacalciol | 3-CYCLOHEXEN-1-OL, 3-((1Z)-2-((1R, 3AR, 7AR)-1-((1R)-1, 5-DIMETHYLHEXYL)-2, 3, 3A, 6, 7, 7A-HEXAHYDRO-7A-METHYL-1H-INDEN-4-YL)ETHENYL)-4-METHYL-, (1S

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C
• IUPAC Name: (1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
• InChIKey: YUGCAAVRZWBXEQ-WHTXLNIXSA-N
• INCHI: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1
• Isómeros SMILES: CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
• PubChem CID: 5281058
• Número ONU: 2811
• Grupo de embalaje: II
• Peso molecular: 384.64

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 Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 496.0 °C at 760 mmHg (Predicted)
• Peso molecular: 384.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 384.339 Da
• Monoisotopic Mass: 384.339 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 622.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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