1(S),3(R)-Dihydroxy-20(R)-(5'-Ethyl-5'-Hydroxyhepta-1'(E),3'(E)-Dien-1'-Yl)-9,10-Secopregna-5(Z),7(E),10(19)-Triene

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Properties Simple | Detailed

Formula C30H46O3
IUPAC Name (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,2e,4e)-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 454.684 g·mol−1
Heat of Formation -607.6 ± 16.7 kJ·mol−1
Dipole Moment 2.28 ± 1.08 D
Volume 614.51 Å 3
Surface Area 510.68 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 2.92 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,2e,4e)-6-ethyl-6-hydroxy-1-methyl-octa-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r,2e,4e)-6-ethyl-6-hydroxy-1-methylocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3e,5e)-7-ethyl-7-hydroxy-nona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3e,5e)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
InChIKey LVLLALCJVJNGQQ-VCEWRGPYSA-N
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