2-{[(3α,4α,5α,8α,9Beta,11α,13α,14Beta,16Beta,17Z)-16-Acetyl-3,11-Dihydroxy-4,8,14-Trimethyl-21-Oxo-18-Norcholest-17-En-21-Yl]Amino}Ethanesulfonic Acid

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Properties Simple | Detailed

Formula C33H55NO7S
IUPAC Name ammonia; (3r,4s,5s,8s,9s,10s,11r,13s,14s,16s,17e)-17-ethylidene-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbaldehyde; sulfur trioxide; hydrate
Molecular Mass 609.857 g·mol−1
Heat of Formation -1602.1 ± 16.7 kJ·mol−1
Dipole Moment 3.50 ± 1.08 D
Volume 753.28 Å 3
Surface Area 564.18 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(2z)-2-[(3r,4s,5s,8s,9s,10s,11r,13r,14s,16s)-16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-1-oxoheptyl]amino]ethanesulfonic acid
  • 2-[[(2z)-2-[(3r,4s,5s,8s,9s,10s,11r,13r,14s,16s)-16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-heptanoyl]amino]ethanesulfonic acid
  • 2-[[(2z)-2-[(3r,4s,5s,8s,9s,10s,11r,13r,14s,16s)-16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid
  • 2-[[(2z)-2-[(3r,4s,5s,8s,9s,10s,11r,13r,14s,16s)-16-ethanoyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-heptanoyl]amino]ethanesulfonic acid
InChIKey UAGLPPRIWBIXQY-PXSVCXFUSA-N
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