Methyl 1α,7α-Dihydroxy-3-Oxopregn-4-En-21-Oate

Molecule SVG Image

Properties Simple | Detailed

Formula C22H32O5
IUPAC Name methyl 2-[(1s,7r,8s,9s,10r,13r,14s,17r)-1,7-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetate
Molecular Mass 376.486 g·mol−1
Heat of Formation -1010.6 ± 16.7 kJ·mol−1
Dipole Moment 9.01 ± 1.08 D
Volume 462.35 Å 3
Surface Area 364.82 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1s,7r,8s,9s,10r,13r,14s,17r)-1,7-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid methyl ester
  • 2-[(1s,7r,8s,9s,10r,13r,14s,17r)-1,7-dihydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid methyl ester
  • derivatire v
  • methyl 2-[(1s,7r,8s,9s,10r,13r,14s,17r)-1,7-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetate
  • methyl 2-[(1s,7r,8s,9s,10r,13r,14s,17r)-1,7-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanoate
  • pregn-4-en-21-oic acid, 1,7-dihydroxy-3-oxo-, methyl ester, (1alpha,7alpha)-
CAS Number(s)
  • 58497-24-8
InChIKey KFOPKOFKGJJEBW-ZSSYTAEJSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O