(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one

C18H34N2O12 — CID 23594165

IUPAC(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one
SMILESNCCCC[C@H](NO)C(=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34N2O12/c19-4-2-1-3-7(20-30)10(23)16-18(29,15(28)12(25)9(6-22)32-16)17-14(27)13(26)11(24)8(5-21)31-17/h7-9,11-17,20-22,24-30H,1-6,19H2/t7-,8+,9+,11-,12+,13-,14+,15-,16?,17?,18+/m0/s1
InChIKeyLRCYHXLIBCQNKQ-GCUFRWCZSA-N
MW470.47 g/mol
LogP-5.91
Rot. Bonds10

About (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one

(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one (PubChem CID 23594165) has the molecular formula C18H34N2O12 and a molecular weight of 470.47 g/mol. Its IUPAC name is (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one
PubChem CID23594165
Molecular FormulaC18H34N2O12
Molecular Weight470.47 g/mol
Exact Mass470.21
IUPAC Name(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one
SMILESNCCCC[C@H](NO)C(=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H34N2O12/c19-4-2-1-3-7(20-30)10(23)16-18(29,15(28)12(25)9(6-22)32-16)17-14(27)13(26)11(24)8(5-21)31-17/h7-9,11-17,20-22,24-30H,1-6,19H2/t7-,8+,9+,11-,12+,13-,14+,15-,16?,17?,18+/m0/s1
InChIKeyLRCYHXLIBCQNKQ-GCUFRWCZSA-N
XLogP-5.91
TPSA255.65 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.47
LogP ≤ 5-5.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one with MolForge

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Related Compounds

6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid
CID 146158058
(3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 175006959
(2R,3S,4S,5S,6S)-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 70500752
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(3S,4R,5R,6R)-6-(hydroxymethyl)-4-[(2R,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 69474351
N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxan-3-yl]acetamide
CID 57114143
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxolane-2-carboxylic acid
CID 100979463
6-amino-N-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 22870450
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-3-yl]acetamide
CID 54102561
(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
CID 171705534
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 173117466

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one?
The IUPAC name of (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one (CID 23594165) is (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one.
What is the SMILES notation for (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one?
The canonical SMILES for (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one is NCCCC[C@H](NO)C(=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one?
The InChIKey is LRCYHXLIBCQNKQ-GCUFRWCZSA-N. The full InChI is InChI=1S/C18H34N2O12/c19-4-2-1-3-7(20-30)10(23)16-18(29,15(28)12(25)9(6-22)32-16)17-14(27)13(26)11(24)8(5-21)31-17/h7-9,11-17,20-22,24-30H,1-6,19H2/t7-,8+,9+,11-,12+,13-,14+,15-,16?,17?,18+/m0/s1.
What are the key properties of (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one?
(2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one has a molecular weight of 470.47 g/mol, XLogP of -5.91, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(hydroxyamino)-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]hexan-1-one is sourced from PubChem (CID 23594165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).