N0P

(4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione

Created:2019-04-29
Last modified:  2019-05-15

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count70
Aromatic Bond Count12
2D diagram of N0P

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Chemical Component Summary

Name(4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione
Systematic Name (OpenEye OEToolkits)n/a
FormulaC26 H31 Cl N2 O5 S
Molecular Weight519.053
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(Cl)cc4CCC2(COc1ccc3cc1N(C2)CCCCCCOCCS(=O)(NC3=O)=O)c4c5
SMILESCACTVS3.385Clc1ccc2c(CC[C]23COc4ccc5cc4[N](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
SMILESOpenEye OEToolkits2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3CC4(CCc5c4ccc(c5)Cl)CO2
Canonical SMILESCACTVS3.385 Clc1ccc2c(CC[C@]23COc4ccc5cc4[N@](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3C[C@@]4(CCc5c4ccc(c5)Cl)CO2
InChIInChI1.03 InChI=1S/C26H31ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h5-8,15-16H,1-4,9-14,17-18H2,(H,28,30)/t26-/m0/s1
InChIKeyInChI1.03 QBWGEQPNKKSGAL-SANMLTNESA-N

Related Resource References

Resource NameReference
PubChem 138753323