N-[(1β,3Alpha,5β,7Alpha,8Xi,9Xi,12Alpha,14Xi)-1,3,7,12-Tetrahydroxy-24-Oxocholan-24-Yl]-L-Alanine

Molecule SVG Image

Properties Simple | Detailed

Formula C27H45NO7
IUPAC Name (2s)-2-[[(4r)-4-[(1r,3s,5s,7r,8s,9s,10s,12s,13r,14s,17r)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
Molecular Mass 495.649 g·mol−1
Heat of Formation -1628.0 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 613.1 Å 3
Surface Area 475.27 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 0.69 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(4r)-1-oxo-4-[(1r,3s,5s,7r,8s,9s,10s,12s,13r,14s,17r)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propanoic acid
  • (2s)-2-[[(4r)-4-[(1r,3s,5s,7r,8s,9s,10s,12s,13r,14s,17r)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
  • (2s)-2-[[(4r)-4-[(1r,3s,5s,7r,8s,9s,10s,12s,13r,14s,17r)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propionic acid
InChIKey KHYZGCGRKWKJSL-WOUKAFODSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N