9AX

(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

Created: 2018-02-26
Last modified:  2018-03-14

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count3
Bond Count66
Aromatic Bond Count0
2D diagram of 9AX
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Chemical Component Summary

Name(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)[(~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate
FormulaC20 H36 O7 P2
Molecular Weight450.443
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
SMILESCACTVS3.385C[CH]1CC=C2[CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.6CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C
Canonical SMILESCACTVS3.385 C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C
InChIInChI1.03 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
InChIKeyInChI1.03 BPSHPRCHMGHBGC-AHKHSGQUSA-N

Related Resource References

Resource NameReference
PubChem 24883451
ChEBI CHEBI:50388