XNS

METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE

Created:	2012-05-26
Last modified:	2014-09-05

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1 entries where XNS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	5
Bond Count	54
Aromatic Bond Count	0

2D diagram of XNS

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Chemical Component Summary
Name	METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
Systematic Name (OpenEye OEToolkits)	methyl 9-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxynonanoate
Formula	C₁₆ H₃₀ O₈
Molecular Weight	350.405
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO
SMILES	CACTVS	3.385	COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES	CACTVS	3.385	COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13-,14+,15+,16+/m1/s1
InChIKey	InChI	1.03	ZJZBQHWSENWEMY-VMMWWAARSA-N

Related Resource References

Resource Name	Reference
PubChem	11824292

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