(17β)-17-(4-Hydroxybenzoyl)Androsta-3,5-Diene-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C27H32O4
IUPAC Name (8s,9s,10r,13s,14s,17s)-17-(4-hydroxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3-carboxylic acid
Molecular Mass 420.541 g·mol−1
Heat of Formation -670.3 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 515.88 Å 3
Surface Area 407.49 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy 2.54 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,13s,14s,17s)-17-(4-hydroxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3-carboxylic acid
  • (8s,9s,10r,13s,14s,17s)-17-(4-hydroxyphenyl)carbonyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3-carboxylic acid
  • (8s,9s,10r,13s,14s,17s)-17-[(4-hydroxyphenyl)-oxomethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3-carboxylic acid
InChIKey RPNNXCYIESWDSC-JRZBRKEGSA-N
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