749

[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)

Created:	2007-06-28
Last modified:	2011-06-04

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1 entries where 749 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	0

2D diagram of 749

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Chemical Component Summary
Name	[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[(6E,11E)-2,6,12,16-tetramethyl-9-phosphono-heptadeca-2,6,11,15-tetraen-9-yl]phosphonic acid
Formula	C₂₁ H₃₈ O₆ P₂
Molecular Weight	448.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(C/C=C(\C)CC\C=C(/C)C)(P(=O)(O)O)C\C=C(/C)CC\C=C(/C)C
SMILES	CACTVS	3.370	CC(C)=CCCC(C)=CCC(CC=C(C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C
Canonical SMILES	CACTVS	3.370	CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(=CCC/C(=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/C)C
InChI	InChI	1.03	InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
InChIKey	InChI	1.03	SQERRIVHBWCION-IWGRKNQJSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL258994
PubChem	11606263
ChEMBL	CHEMBL258994

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