[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

C12H21NO11 — CID 91617241

IUPAC[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESN[C@@H](C=O)[C@@H](OC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H21NO11/c13-4(1-14)11(8(20)6(18)3-16)24-12(23)10(22)9(21)7(19)5(17)2-15/h1,4-9,11,15-21H,2-3,13H2/t4-,5-,6+,7+,8-,9-,11+/m0/s1
InChIKeyIMFLUBKKBMCRHK-JQGBNNLQSA-N
MW355.30 g/mol
LogP-6.22
Rot. Bonds11

About [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate

[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate (PubChem CID 91617241) has the molecular formula C12H21NO11 and a molecular weight of 355.30 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
PubChem CID91617241
Molecular FormulaC12H21NO11
Molecular Weight355.30 g/mol
Exact Mass355.11
IUPAC Name[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESN[C@@H](C=O)[C@@H](OC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H21NO11/c13-4(1-14)11(8(20)6(18)3-16)24-12(23)10(22)9(21)7(19)5(17)2-15/h1,4-9,11,15-21H,2-3,13H2/t4-,5-,6+,7+,8-,9-,11+/m0/s1
InChIKeyIMFLUBKKBMCRHK-JQGBNNLQSA-N
XLogP-6.22
TPSA228.07 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500355.30
LogP ≤ 5-6.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 90794212
(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 125115519
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 54006573
[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate
CID 18665423
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
CID 160852759
butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018
butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11054052
[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
CID 87428118

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The IUPAC name of [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate (CID 91617241) is [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The canonical SMILES for [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate is N[C@@H](C=O)[C@@H](OC(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The InChIKey is IMFLUBKKBMCRHK-JQGBNNLQSA-N. The full InChI is InChI=1S/C12H21NO11/c13-4(1-14)11(8(20)6(18)3-16)24-12(23)10(22)9(21)7(19)5(17)2-15/h1,4-9,11,15-21H,2-3,13H2/t4-,5-,6+,7+,8-,9-,11+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate has a molecular weight of 355.30 g/mol, XLogP of -6.22, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate is sourced from PubChem (CID 91617241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).