A3C
Summary
| Name: | 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate |
| Synonyms: | 13-aza-13,14-dihydrocopalyl diphosphate |
| Formula: | C19 H37 N O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 453.447 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.0 | 2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl-methyl-amino]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCCN(C)CCC1C(=C)\CCC2C(CCCC12C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C |
| SMILES | CACTVS | 3.370 | CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(CCCC2(C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H37NO7P2/c1-15-7-8-17-18(2,3)10-6-11-19(17,4)16(15)9-12-20(5)13-14-26-29(24,25)27-28(21,22)23/h16-17H,1,6-14H2,2-5H3,(H,24,25)(H2,21,22,23)/t16-,17-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | ZYKKZQANNLZNRN-JENIJYKNSA-N |
