E2B

3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide


Toggle HydrogenToggle Labels

Chemical Component Summary

Name3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
Identifiers3-[[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
FormulaC26 H31 N O3
Molecular Weight405.529
TypeNON-POLYMER
Isomeric SMILESC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O
InChIInChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1
InChIKeyRSVOVHDOLNWYER-RYZVYYIHSA-N

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count6
Bond Count65
Aromatic Bond Count12

Related Resource References

Resource NameReference
Pharos CHEMBL410242
PubChem 44456599
ChEMBL CHEMBL410242