37X

Octyl Glucose Neopentyl Glycol

Created:	2014-07-02
Last modified:	2014-09-05

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5 entries where 37X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	91
Chiral Atom Count	10
Bond Count	92
Aromatic Bond Count	0

2D diagram of 37X

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Chemical Component Summary
Name	Octyl Glucose Neopentyl Glycol
Systematic Name (OpenEye OEToolkits)	(2S,3S,4R,5R,6S)-2-[2-hexyl-2-[[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₂₇ H₅₂ O₁₂
Molecular Weight	568.695
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CC(CCCCCC)(CCCCCC)COC1OC(CO)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO
SMILES	CACTVS	3.385	CCCCCCC(CCCCCC)(CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCC(CCCCCC)(COC1C(C(C(C(O1)CO)O)O)O)COC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCC(CCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C27H52O12/c1-3-5-7-9-11-27(12-10-8-6-4-2,15-36-25-23(34)21(32)19(30)17(13-28)38-25)16-37-26-24(35)22(33)20(31)18(14-29)39-26/h17-26,28-35H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m0/s1
InChIKey	InChI	1.03	TYXCLOLHZMMLEK-RNDJEAJNSA-N

Related Resource References

Resource Name	Reference
PubChem	76871951

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.