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 | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 2 |
| Bond Count | 88 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| 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 |
| Formula | C31 H45 N3 O4 S |
| Molecular Weight | 555.772 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C34CC5CC(O)(C3)CC(C4)C5 |
| SMILES | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)C4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O |
| Canonical SMILES | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O |
| InChI | InChI | 1.03 | 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- |
| InChIKey | InChI | 1.03 | QYUIKZYGGOEEAP-DAYYVEFESA-N |
