BYO

(3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione

Created:2019-03-29
Last modified:  2019-05-01

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count5
Bond Count53
Aromatic Bond Count6
2D diagram of BYO
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Chemical Component Summary

Name(3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione
Systematic Name (OpenEye OEToolkits)(3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione
FormulaC22 H25 N O2
Molecular Weight335.439
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
Canonical SMILESCACTVS3.385 C[C@@H]1CCC[C@H]2C=C[C@@H](C)[C@@]3([C@@H]12)C(=O)NC=C(C3=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H]1CCC[C@@H]2[C@H]1[C@@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
InChIInChI1.03 InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15-,17+,19+,22+/m1/s1
InChIKeyInChI1.03 BELTVPCRHYWOEN-VSGNJYCOSA-N

Related Resource References

Resource NameReference
PubChem 138753150