E4R

(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

Created: 2019-10-16
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count8
Bond Count65
Aromatic Bond Count5
2D diagram of E4R
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
SynonymsRostafuroxin
Systematic Name (OpenEye OEToolkits)(3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol
FormulaC23 H34 O4
Molecular Weight374.514
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[C]3(O)CC[C]4(O)c5cocc5
SMILESOpenEye OEToolkits2.0.7CC12CCC(CC1CCC3C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O
Canonical SMILESCACTVS3.385 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O
InChIInChI1.03 InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1
InChIKeyInChI1.03 AEAPORIZZWBIEX-DTBDINHYSA-N

Drug Info: DrugBank

DrugBank IDDB12350 
NameRostafuroxin
Groups investigational
DescriptionRostafuroxin has been used in trials studying the treatment of Essential Hypertension.
SynonymsRostafuroxin
Categories
  • Androstanes
  • Fused-Ring Compounds
  • Steroids
CAS number156722-18-8

Related Resource References

Resource NameReference
PubChem 153976
ChEMBL CHEMBL2068971