81916-81-6

Basic information

• Product Name: Benzoic acid (2S,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-6-hydroxy-3a,5a-dimethyl-hexadecahydro-dicyclopenta[a,f]naphthalen-2-yl ester
• CAS NO: 81916-81-6
• Molecular Weight: 406.565
• Mol File: 81916-81-6.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: Benzoic acid (2S,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-6-hydroxy-3a,5a-dimethyl-hexadecahydro-dicyclopenta[a,f]naphthalen-2-yl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoic acid (2S,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-6-hydroxy-3a,5a-dimethyl-hexadecahydro-dicyclopenta[a,f]naphthalen-2-yl ester(81916-81-6)
• EPA Substance Registry System: Benzoic acid (2S,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-6-hydroxy-3a,5a-dimethyl-hexadecahydro-dicyclopenta[a,f]naphthalen-2-yl ester(81916-81-6)

Safety Data

• Hazardous Substances Data: 81916-81-6(Hazardous Substances Data)

Upstream product

• 1038-20-6 dihydroxy-2α, 17β ethynyl-2β A-nor(5α)androstane 
• 98-88-4 benzoyl chloride 

Relevant articles and documents

Application of the Ecciton Method for the Stereochemical Assignment of Remote Groups. Determination of the α- or β-Configuration of a 2-Hydroxy-substituent in 2,17- and 2,16-Dihydroxy-A-nor-5α-androstane and -estrane Derivatives

The c.d. of dibenzoate and bis-p-methoxybenzoate derivatives of 2,17- and 2,16-dihydroxy-A-nor-5α-androstanes and -estranes has been shown to arise principally from the coulombic coupling of the long-axis polarized excitation moments of the two benzoate groups.Analysis of the c.d. spectra in the light of the exciton chirality method allows an immediate determination of the α- or β-configuration of the 2-OH group, providing that the configuration of the 17- or 16-OH group is known.The c.d. spectra are qualitatively unaffected by the presence of additional ethynyl or methyl substituents in the molecule.The sign of the lower-energy component of the exciton c.d. couplet is given by the sign of the torsion angle θ=O(2)-C(2)-C(17)-O(17), or O(2)-C(2)-C(16)-O(16), the values of which can be deduced from X-ray data or Dreiding models.In spite of the weak coupling, due to the remoteness of the two interacting chromophores, observed and calculated rotational strengths are in fairly satisfactory agreement.