2-{[(3α,5Beta)-3-Hydroxy-7,24-Dioxocholan-24-Yl]Amino}Ethanesulfonic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C26H43NO6S
IUPAC Name 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular Mass 497.688 g·mol−1
Heat of Formation -1394.6 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 610.59 Å 3
Surface Area 438.11 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
InChIKey QNRIYEYAHVEGQJ-SWQVIYSDSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N