O4B

1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE

Created:	2013-03-11
Last modified:	2014-09-05

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45 entries where O4B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	0

2D diagram of O4B

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Chemical Component Summary
Name	1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE
Systematic Name (OpenEye OEToolkits)	1,4,7,10,13,16-hexaoxacyclooctadecane
Formula	C₁₂ H₂₄ O₆
Molecular Weight	264.315
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1CCOCCOCCOCCOCCOCC1
SMILES	CACTVS	3.385	C1COCCOCCOCCOCCOCCO1
SMILES	OpenEye OEToolkits	1.9.2	C1COCCOCCOCCOCCOCCO1
Canonical SMILES	CACTVS	3.385	C1COCCOCCOCCOCCOCCO1
Canonical SMILES	OpenEye OEToolkits	1.9.2	C1COCCOCCOCCOCCOCCO1
InChI	InChI	1.03	InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
InChIKey	InChI	1.03	XEZNGIUYQVAUSS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	28557
ChEMBL	CHEMBL155204
ChEBI	CHEBI:32397
CCDC/CSD	APUHEY, APUHIC, AFEDAS, AJUXUY, AJUPIE, ACELAW, ABULOZ, AJUQAX, APIBOT, APIBUZ, APIBEJ, APIBEJ01, ALEPEP, APARUH, ALEPAL
COD	7112240, 2004763, 4003265, 2229495, 4003262, 4114303, 4309510, 4003277, 4516531, 4003272, 7112232, 4106566, 7112233, 4003263, 7151405, 7050439, 7112241, 4003264, 7108120, 4340398, 7050438, 7116259, 7112234, 4003271, 7112235, 2226529, 7150192, 4129549, 4003261, 7112236, 2207033, 2226355, 2234864, 2229257, 2229737, 7226747, 4003276, 7112237, 7201523, 4129550, 7201526, 2105760, 4003268, 7112238, 2237254, 4003275, 7112239, 2233691, 4504077, 1557427

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.