3U2

N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide

Created:	2014-10-29
Last modified:	2024-09-27

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1 entries where 3U2 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	5
Bond Count	39
Aromatic Bond Count	6

2D diagram of 3U2

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Chemical Component Summary
Name	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
Systematic Name (OpenEye OEToolkits)	N-[(1S,2R,3R,4S,5R)-2-methyl-3,4,5-tris(oxidanyl)cyclohexyl]benzamide
Formula	C₁₄ H₁₉ N O₄
Molecular Weight	265.305
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2
SMILES	CACTVS	3.385	C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(=O)c2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	CC1C(CC(C(C1O)O)O)NC(=O)c2ccccc2
Canonical SMILES	CACTVS	3.385	C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(=O)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)c2ccccc2
InChI	InChI	1.03	InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1
InChIKey	InChI	1.03	LSIKOCGDCMQNSQ-GIVNFFOOSA-N

Related Resource References

Resource Name	Reference
PubChem	137348171

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