Pregna-1,4-Diene-3,20-Dione, 11,17-Dihydroxy-21-((3-Sulfobenzoyl)Oxy)-, (11β)-

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Properties Simple | Detailed

Formula C28H32O9S
IUPAC Name formaldehyde; (7z)-1-(4-hydroxybuta-1,3-diynyl)-11-prop-1-ynyl-4,5-didehydrocyclodeca[c]furan-6-one; sulfur trioxide
Molecular Mass 544.613 g·mol−1
Heat of Formation -1442.9 ± 16.7 kJ·mol−1
Dipole Moment 2.62 ± 1.08 D
Volume 605.52 Å 3
Surface Area 486.49 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]carbonylbenzenesulfonic acid
  • 3-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid
  • 3-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]carbonylbenzenesulfonic acid
  • 3-[[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-oxomethyl]benzenesulfonic acid
CAS Number(s)
  • 39175-74-1
InChIKey WVKSUFYQOHQCMM-YGZHYJPASA-N
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