2,3,4-Trihydroxyestra-1(10),2,4-Trien-17-One

Molecule SVG Image

Properties Simple | Detailed

Formula C18H22O4
IUPAC Name (8r,9s,13s,14s)-2,3,4-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one
Molecular Mass 302.365 g·mol−1
Heat of Formation -725.4 ± 16.7 kJ·mol−1
Dipole Moment 4.86 ± 1.08 D
Volume 358.22 Å 3
Surface Area 299.68 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy 0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s)-2,3,4-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one
  • 2,4-dihydroxyestrone
  • estra-1,3,5(10)-trien-17-one, 2,3,4-trihydroxy-
CAS Number(s)
  • 42979-86-2
InChIKey JHMKRVZOGMNBGV-HIONPOMWSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O