NYU

11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol

Created: 2022-04-14
Last modified:  2022-05-04

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count6
Bond Count73
Aromatic Bond Count12
2D diagram of NYU
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Chemical Component Summary

Name11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
Systematic Name (OpenEye OEToolkits)(8~{S},9~{R},11~{S},13~{S},14~{S},17~{S})-11-[4-[2-(dimethylamino)ethoxy]phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
FormulaC28 H37 N O3
Molecular Weight435.598
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CN(C)CCOc1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3C12
SMILESCACTVS3.385CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC[CH]3[CH]4CCc5cc(O)ccc5[CH]24
SMILESOpenEye OEToolkits2.0.7CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5ccc(cc5)OCCN(C)C
Canonical SMILESCACTVS3.385 CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]24
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5ccc(cc5)OCCN(C)C
InChIInChI1.03 InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1
InChIKeyInChI1.03 VBPPJMXMMHJPDP-JZFZMOLRSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1628190
PubChem 119588
ChEMBL CHEMBL1628190