6WN

(8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one

Created: 2016-07-11
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count4
Bond Count57
Aromatic Bond Count12
2D diagram of 6WN
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Chemical Component Summary

Name(8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one
Synonyms16-benzylidene estrone
Systematic Name (OpenEye OEToolkits)(8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
FormulaC25 H26 O2
Molecular Weight358.473
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC(=Cc5ccccc5)C2=O
SMILESOpenEye OEToolkits2.0.5CC12CCC3c4ccc(cc4CCC3C1CC(=Cc5ccccc5)C2=O)O
Canonical SMILESCACTVS3.385 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=C/c5ccccc5)\C2=O
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C/C(=C\c5ccccc5)/C2=O)O
InChIInChI1.03 InChI=1S/C25H26O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,13-14,21-23,26H,7,9,11-12,15H2,1H3/b18-13+/t21-,22-,23+,25+/m1/s1
InChIKeyInChI1.03 QXZFHNQLOFFUHO-XCFFBTTBSA-N

Related Resource References

Resource NameReference
PubChem 53326605
ChEMBL CHEMBL1628056
CCDC/CSD EVOVOC