9JB

3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol

Created:	2017-05-24
Last modified:	2018-02-14

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1 entries where 9JB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	0

2D diagram of 9JB

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Chemical Component Summary
Name	3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
Systematic Name (OpenEye OEToolkits)	3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
Formula	C₁₄ H₃₀ O₇
Molecular Weight	310.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O
SMILES	OpenEye OEToolkits	2.0.6	CC(COCC(CO)(COCC(C)O)COCC(C)O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)COC[C@](CO)(COC[C@@H](C)O)COC[C@H](C)O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H](COCC(CO)(COC[C@@H](C)O)COC[C@H](C)O)O
InChI	InChI	1.03	InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKey	InChI	1.03	KKXXPTIHUVGGLQ-UPJWGTAASA-N

Related Resource References

Resource Name	Reference
PubChem	132274744

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.