Chemical Component Summary

Name(1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Identifiers(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-ethyl-5-oxidanyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
FormulaC28 H46 O3
Molecular Weight430.663
TypeNON-POLYMER
Isomeric SMILESCCC(CC)(CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C)O
InChIInChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1
InChIKeyCCJKDZZJQKPBID-IHLVXOQFSA-N

Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count6
Bond Count79
Aromatic Bond Count0

Related Resource References

Resource NameReference
Pharos CHEMBL2058272
PubChem 57522254
ChEMBL CHEMBL2058272