SAW

(1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide

Created:2010-08-31
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count2
Bond Count88
Aromatic Bond Count11
2D diagram of SAW
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Chemical Component Summary

Name(1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Systematic Name (OpenEye OEToolkits)(5S,7R)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-hydroxy-adamantane-1-carboxamide
FormulaC31 H45 N3 O4 S
Molecular Weight555.772
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C34CC5CC(O)(C3)CC(C4)C5
SMILESCACTVS3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)C4
SMILESOpenEye OEToolkits1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O
Canonical SMILESCACTVS3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4
Canonical SMILESOpenEye OEToolkits1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O
InChIInChI1.03 InChI=1S/C31H45N3O4S/c1-34(2)27-13-9-12-26-25(27)11-10-14-28(26)39(37,38)33-16-8-6-4-3-5-7-15-32-29(35)30-18-23-17-24(19-30)21-31(36,20-23)22-30/h9-14,23-24,33,36H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,30+,31-
InChIKeyInChI1.03 QYUIKZYGGOEEAP-DAYYVEFESA-N