[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate

C26H49NO9 — CID 91002701

IUPAC[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC
InChIInChI=1S/C26H49NO9/c1-3-5-7-8-9-10-11-12-14-15-19(34-22(30)16-13-6-4-2)17-21(29)27-36-26-25(33)24(32)23(31)20(18-28)35-26/h19-20,23-26,28,31-33H,3-18H2,1-2H3,(H,27,29)/t19-,20-,23-,24+,25-,26+/m1/s1
InChIKeyPXNLYXCADCOYLH-NYMNRLHCSA-N
MW519.68 g/mol
LogP2.64
Rot. Bonds20

About [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate

[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate (PubChem CID 91002701) has the molecular formula C26H49NO9 and a molecular weight of 519.68 g/mol. Its IUPAC name is [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate.

Molecular Properties

Compound Name[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate
PubChem CID91002701
Molecular FormulaC26H49NO9
Molecular Weight519.68 g/mol
Exact Mass519.34
IUPAC Name[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC
InChIInChI=1S/C26H49NO9/c1-3-5-7-8-9-10-11-12-14-15-19(34-22(30)16-13-6-4-2)17-21(29)27-36-26-25(33)24(32)23(31)20(18-28)35-26/h19-20,23-26,28,31-33H,3-18H2,1-2H3,(H,27,29)/t19-,20-,23-,24+,25-,26+/m1/s1
InChIKeyPXNLYXCADCOYLH-NYMNRLHCSA-N
XLogP2.64
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate
CID 88540886
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-2-deuterio-3-tetradecanoyloxytetradecanoate
CID 57127742
1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate
CID 123415330
[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206733
[2-octacosanoyloxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206732
[2-pentacosanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 133020603
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate
CID 138286498
[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tetracosanoate
CID 134784103
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate?
The IUPAC name of [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate (CID 91002701) is [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate.
What is the SMILES notation for [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate?
The canonical SMILES for [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate is CCCCCCCCCCC[C@H](CC(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC.
What is the InChIKey of [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate?
The InChIKey is PXNLYXCADCOYLH-NYMNRLHCSA-N. The full InChI is InChI=1S/C26H49NO9/c1-3-5-7-8-9-10-11-12-14-15-19(34-22(30)16-13-6-4-2)17-21(29)27-36-26-25(33)24(32)23(31)20(18-28)35-26/h19-20,23-26,28,31-33H,3-18H2,1-2H3,(H,27,29)/t19-,20-,23-,24+,25-,26+/m1/s1.
What are the key properties of [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate?
[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate has a molecular weight of 519.68 g/mol, XLogP of 2.64, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate is sourced from PubChem (CID 91002701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).