(2S)-2-[(4Ar,4Bs,6As,7R,9As,9Bs,11Ar)-1,4A,6A-Trimethyl-2-Oxohexadecahydro-1H-Indeno[5,4-F]Quinolin-7-Yl]Propanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C22H35NO3
IUPAC Name (2s)-2-[(1r,3as,3bs,5ar,9ar,9bs,11as)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1h-indeno[5,4-f]quinolin-1-yl]propanoic acid
Molecular Mass 361.518 g·mol−1
Heat of Formation -795.3 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 466.98 Å 3
Surface Area 360.44 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy 0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(1r,3as,3bs,5ar,9ar,9bs,11as)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1h-indeno[5,4-f]quinolin-1-yl]propanoic acid
  • (2s)-2-[(1r,3as,3bs,5ar,9ar,9bs,11as)-7-keto-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1h-indeno[5,4-f]quinolin-1-yl]propionic acid
  • 4-azapregnane-20-carboxylic acid, 4-methyl-3-oxo-, (5alpha,20s)-
  • 4-mapc
  • 4-methyl-4-aza-3-oxo-5alpha-pregnan-20-carboxylate
  • 4-methyl-4-aza-3-oxopregnan-20-carboxylate
CAS Number(s)
  • 92472-61-2
InChIKey SXZYCRORGALMIH-VNKQRKCFSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N