A3C

2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate

Created: 2010-10-22
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count3
Bond Count67
Aromatic Bond Count0
2D diagram of A3C
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Chemical Component Summary

Name2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate
Synonyms13-aza-13,14-dihydrocopalyl diphosphate
Systematic Name (OpenEye OEToolkits)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
FormulaC19 H37 N O7 P2
Molecular Weight453.447
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OCCN(C)CCC1C(=C)\CCC2C(CCCC12C)(C)C
SMILESCACTVS3.370CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C
SMILESOpenEye OEToolkits1.7.0CC1(CCCC2(C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C
Canonical SMILESCACTVS3.370 CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C
InChIInChI1.03 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
InChIKeyInChI1.03 ZYKKZQANNLZNRN-JENIJYKNSA-N

Related Resource References

Resource NameReference
PubChem 49817360