(3α,5α,6α)-3,6,17,21-Tetrahydroxypregnane-11,20-Dione

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Properties Simple | Detailed

Formula C21H32O6
IUPAC Name (3r,5s,6s,8s,9s,10s,13s,14s,17r)-3,6,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
Molecular Mass 380.475 g·mol−1
Heat of Formation -1262.7 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 452.68 Å 3
Surface Area 350.25 Å 2
HOMO Energy -9.97 ± 0.55 eV
LUMO Energy 0.12 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5s,6s,8s,9s,10s,13s,14s,17r)-17-glycoloyl-3,6,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • (3r,5s,6s,8s,9s,10s,13s,14s,17r)-3,6,17-trihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • (3r,5s,6s,8s,9s,10s,13s,14s,17r)-3,6,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • (3r,5s,6s,8s,9s,10s,13s,14s,17r)-3,6,17-trihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • 3,6,17,21-tetrahydroxypregnane-11,20-dione
  • 6ahathcn
  • 6alpha-hydroxy(allo)tetrahydrocortisone
  • pregnane-11,20-dione, 3,6,17,21-tetrahydroxy-, (3alpha,5alpha,6alpha)-
CAS Number(s)
  • 66979-05-3
InChIKey BABPAGUDXMPHFU-YEMCHMRASA-N
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