JTV

N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide

Created:	2018-09-21
Last modified:	2019-01-09

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1 entries where JTV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	172
Chiral Atom Count	8
Bond Count	173
Aromatic Bond Count	6

2D diagram of JTV

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Chemical Component Summary
Name	N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-phenylmethoxy-oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide
Formula	C₅₇ H₁₀₅ N O₉
Molecular Weight	948.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(OC(C(C(C1OCc2ccccc2)O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CO
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccccc2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccccc2)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccccc2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI	InChI	1.03	InChI=1S/C57H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-52(61)58-49(53(62)50(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-66-57-55(64)54(63)56(51(45-59)67-57)65-46-48-41-37-36-38-42-48/h36-38,41-42,49-51,53-57,59-60,62-64H,3-35,39-40,43-47H2,1-2H3,(H,58,61)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1
InChIKey	InChI	1.03	XDALVMZANJGPPV-VSVWWTSQSA-N

Related Resource References

Resource Name	Reference
PubChem	135567472
ChEBI	CHEBI:145426

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