(3β)-3-(Sulfooxy)Chol-5-En-24-Oic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C24H38O6S
IUPAC Name (4r)-4-[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 454.620 g·mol−1
Heat of Formation -1324.6 ± 16.7 kJ·mol−1
Dipole Moment 3.60 ± 1.08 D
Volume 551.04 Å 3
Surface Area 434.56 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3-sulfoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3-hydroxy-5-cholen-24-oic acid 3-sulfate ester
  • chol-5-en-24-oic acid, 3-(sulfooxy)-, (3beta)-
  • ohcos
CAS Number(s)
  • 67030-47-1
InChIKey YZVVZYNJACRDSJ-QIZZZRFXSA-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