J13

(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate

Created:	2016-03-22
Last modified:	2024-09-27

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1 entries where J13 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	6
Bond Count	52
Aromatic Bond Count	0

2D diagram of J13

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Chemical Component Summary
Name	(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
Systematic Name (OpenEye OEToolkits)	(1S,2R,3S,4S,5S,6R)-2-(8-azidooctanoylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
Formula	C₁₅ H₂₆ N₄ O₇
Molecular Weight	374.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-]
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	C(CCCC(=O)NC1C(C(C(C(C1O)O)O)O)C(=O)O)CCCN=[N+]=[N-]
Canonical SMILES	CACTVS	3.385	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C(CCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O)CCCN=[N+]=[N-]
InChI	InChI	1.03	InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1
InChIKey	InChI	1.03	BTDXZNFDEBZDRR-KTEZLCCFSA-N

Related Resource References

Resource Name	Reference
PubChem	137349566

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