3WM

(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol

Created:	2014-01-29
Last modified:	2014-05-14

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1 entries where 3WM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	120
Chiral Atom Count	3
Bond Count	119
Aromatic Bond Count	0

2D diagram of 3WM

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Chemical Component Summary
Name	(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
Systematic Name (OpenEye OEToolkits)	(Z,1R)-1-[(2S)-3-oxidanyl-2-[(E,1S)-1-oxidanyloctadec-8-enoxy]propoxy]octadec-8-en-1-ol
Formula	C₃₉ H₇₆ O₅
Molecular Weight	625.018
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(OC(COC(O)CCCCCC\C=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
SMILES	CACTVS	3.385	CCCCCCCCCC=CCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCC=CCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCCC)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCC/C=C\CCCCCC[C@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCCC)O
InChI	InChI	1.03	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1
InChIKey	InChI	1.03	OBURSNHVDFVKSA-YKKXEANNSA-N

Related Resource References

Resource Name	Reference
PubChem	137348186

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