42H

(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide

Created:	2015-01-20
Last modified:	2015-01-28

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2 entries where 42H is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	88
Chiral Atom Count	1
Bond Count	87
Aromatic Bond Count	0

2D diagram of 42H

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Chemical Component Summary
Name	(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
Systematic Name (OpenEye OEToolkits)	trimethyl-[2-[[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
Formula	C₂₆ H₅₃ N O₇ P
Molecular Weight	522.675
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
Canonical SMILES	CACTVS	3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI	InChI	1.03	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1
InChIKey	InChI	1.03	YAMUFBLWGFFICM-PTGWMXDISA-O

Related Resource References

Resource Name	Reference
PubChem	5313988

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