PM8

S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIOATE

Created: 2005-12-19
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count2
Bond Count72
Aromatic Bond Count0
2D diagram of PM8
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Chemical Component Summary

NameS-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIOATE
Systematic Name (OpenEye OEToolkits)[(3R)-4-[[3-(2-decanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid
FormulaC21 H41 N2 O7 P S
Molecular Weight496.598
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
SMILESOpenEye OEToolkits1.7.5CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O
Canonical SMILESCACTVS3.385 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O
Canonical SMILESOpenEye OEToolkits1.7.5 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
InChIInChI1.03 InChI=1S/C21H41N2O7PS/c1-4-5-6-7-8-9-10-11-18(25)32-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-30-31(28)29/h19,26,31H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H,28,29)/t19-/m0/s1
InChIKeyInChI1.03 BPRKYNVKIAROET-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 49867512