6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid

C21H38N2O13 — CID 162457093

IUPAC6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid
SMILESCOCC1O[C@@H](OCC2O[C@H](OC)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O/C(N)=N/CCCCCC(=O)O)[C@@H]1O
InChIInChI=1S/C21H38N2O13/c1-31-8-10-14(27)18(36-21(22)23-7-5-3-4-6-12(24)25)17(30)20(35-10)33-9-11-13(26)15(28)16(29)19(32-2)34-11/h10-11,13-20,26-30H,3-9H2,1-2H3,(H2,22,23)(H,24,25)/t10?,11?,13-,14-,15+,16?,17?,18+,19+,20-/m1/s1
InChIKeyLCFZTPSEFWPQPI-HGGCLLSOSA-N
MW526.54 g/mol
LogP-3.11
Rot. Bonds13

About 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid

6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid (PubChem CID 162457093) has the molecular formula C21H38N2O13 and a molecular weight of 526.54 g/mol. Its IUPAC name is 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid
PubChem CID162457093
Molecular FormulaC21H38N2O13
Molecular Weight526.54 g/mol
Exact Mass526.24
IUPAC Name6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid
SMILESCOCC1O[C@@H](OCC2O[C@H](OC)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O/C(N)=N/CCCCCC(=O)O)[C@@H]1O
InChIInChI=1S/C21H38N2O13/c1-31-8-10-14(27)18(36-21(22)23-7-5-3-4-6-12(24)25)17(30)20(35-10)33-9-11-13(26)15(28)16(29)19(32-2)34-11/h10-11,13-20,26-30H,3-9H2,1-2H3,(H2,22,23)(H,24,25)/t10?,11?,13-,14-,15+,16?,17?,18+,19+,20-/m1/s1
InChIKeyLCFZTPSEFWPQPI-HGGCLLSOSA-N
XLogP-3.11
TPSA232.21 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 5-3.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid with MolForge

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Related Compounds

[(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate
CID 158793090
4-[3,5-dihydroxy-2-methoxy-6-(methoxymethyl)oxan-4-yl]oxy-4-oxobutanoic acid
CID 135215318
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 89011649
(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 162845550
(7S)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 162845549
4-[[(3R,4S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 140885524
(2R,4S,5S)-2-[[(3R,4S,6R)-6-[(2S,4S,5R)-2-[(2R,4S,5R)-2-[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89270931
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288759
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
CID 74085670

Frequently Asked Questions

What is the IUPAC name of 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid?
The IUPAC name of 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid (CID 162457093) is 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid is COCC1O[C@@H](OCC2O[C@H](OC)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O/C(N)=N/CCCCCC(=O)O)[C@@H]1O.
What is the InChIKey of 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid?
The InChIKey is LCFZTPSEFWPQPI-HGGCLLSOSA-N. The full InChI is InChI=1S/C21H38N2O13/c1-31-8-10-14(27)18(36-21(22)23-7-5-3-4-6-12(24)25)17(30)20(35-10)33-9-11-13(26)15(28)16(29)19(32-2)34-11/h10-11,13-20,26-30H,3-9H2,1-2H3,(H2,22,23)(H,24,25)/t10?,11?,13-,14-,15+,16?,17?,18+,19+,20-/m1/s1.
What are the key properties of 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid?
6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid has a molecular weight of 526.54 g/mol, XLogP of -3.11, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid is sourced from PubChem (CID 162457093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).