PS7

{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate

Created: 2010-03-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count3
Bond Count91
Aromatic Bond Count0
2D diagram of PS7
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Chemical Component Summary

Name{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
FormulaC30 H52 O7 P2
Molecular Weight586.677
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352CC(C)=CCCC(C)=CCCC(C)=C[CH]1[CH](CO[P](O)(=O)O[P](O)(O)=O)[C]1(C)CCC=C(C)CCC=C(C)C
SMILESOpenEye OEToolkits1.7.0CC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C
Canonical SMILESCACTVS3.352 CC(C)=CCCC(/C)=C/CCC(/C)=C/[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C
Canonical SMILESOpenEye OEToolkits1.7.0 CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)CO[P@](=O)(O)OP(=O)(O)O)/C)/C)C
InChIInChI1.03 InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1
InChIKeyInChI1.03 ATZKAUGGNMSCCY-VVFNRDJMSA-N

Related Resource References

Resource NameReference
PubChem 6449797