Methyl (2β,5Alpha,11Alpha,17β)-2-Ethoxy-2-Hydroxy-11-[(3-Methylbutyl)Amino]Androstane-17-Carboxylate

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Formula C28H45NO4
IUPAC Name methyl (2r,5s,8s,9s,10s,11r,13s,14s,17s)-2-ethoxy-2-hydroxy-10,13-dimethyl-11-(pent-4-ynylamino)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
Molecular Mass 459.661 g·mol−1
Heat of Formation -1084.6 ± 16.7 kJ·mol−1
Dipole Moment 1.11 ± 1.08 D
Volume 621.5 Å 3
Surface Area 464.4 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 4.18 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,5s,8s,9s,10s,11r,13s,14s,17s)-2-ethoxy-2-hydroxy-11-(isoamylamino)-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid methyl ester
  • (2r,5s,8s,9s,10s,11r,13s,14s,17s)-2-ethoxy-2-hydroxy-11-(isopentylamino)-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid methyl ester
  • androstane-17-carboxylic acid, 2-ethoxy-3-hydroxy-11-((3-methylbutyl)amino)-, methyl ester, hydrochloride, (2beta,3alpha,5alpha,11alpha,17beta)-
  • cci 22277
  • cci-22277
  • methyl (2r,5s,8s,9s,10s,11r,13s,14s,17s)-2-ethoxy-2-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
  • methyl (2r,5s,8s,9s,10s,11r,13s,14s,17s)-2-ethoxy-2-hydroxy-11-(isopentylamino)-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
  • methyl-2beta-ethoxy-2alpha-hydroxy-11alpha-(3-methylbutyl-amino)-5alpha-androstane-17beta carboxylate
CAS Number(s)
  • 82662-94-0
InChIKey HBMJMYFAYLLFAL-SPCFDUGLSA-N
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