2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid

C25H46N2O13 — CID 46842504

IUPAC2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
SMILESNCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H46N2O13/c26-10-8-6-4-2-1-3-5-7-9-16(29)27-11-14-18(32)20(34)21(35)24(38-14)40-25-22(36)23(37-13-17(30)31)19(33)15(12-28)39-25/h14-15,18-25,28,32-36H,1-13,26H2,(H,27,29)(H,30,31)/t14-,15+,18-,19+,20-,21+,22-,23+,24-,25+/m1/s1
InChIKeyAIGLKKPFPMFRLF-HOCAHNQISA-N
MW582.64 g/mol
LogP-2.69
Rot. Bonds18

About 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid

2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid (PubChem CID 46842504) has the molecular formula C25H46N2O13 and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
PubChem CID46842504
Molecular FormulaC25H46N2O13
Molecular Weight582.64 g/mol
Exact Mass582.30
IUPAC Name2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
SMILESNCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H46N2O13/c26-10-8-6-4-2-1-3-5-7-9-16(29)27-11-14-18(32)20(34)21(35)24(38-14)40-25-22(36)23(37-13-17(30)31)19(33)15(12-28)39-25/h14-15,18-25,28,32-36H,1-13,26H2,(H,27,29)(H,30,31)/t14-,15+,18-,19+,20-,21+,22-,23+,24-,25+/m1/s1
InChIKeyAIGLKKPFPMFRLF-HOCAHNQISA-N
XLogP-2.69
TPSA250.72 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 5-2.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid
CID 10793580
N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoic acid
CID 171563839
N-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-hydroxynon-8-enamide
CID 90892425
2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyacetate
CID 23250986
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
CID 159474929
7-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]-N-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-7-oxoheptanamide
CID 164936267
(3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130360336
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen carbonate
CID 68913217
6-[2-[(2S)-6-amino-1-oxohexan-2-yl]hydrazinyl]-N-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-6-oxohexanamide
CID 164936277

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid (CID 46842504) is 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid is NCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?
The InChIKey is AIGLKKPFPMFRLF-HOCAHNQISA-N. The full InChI is InChI=1S/C25H46N2O13/c26-10-8-6-4-2-1-3-5-7-9-16(29)27-11-14-18(32)20(34)21(35)24(38-14)40-25-22(36)23(37-13-17(30)31)19(33)15(12-28)39-25/h14-15,18-25,28,32-36H,1-13,26H2,(H,27,29)(H,30,31)/t14-,15+,18-,19+,20-,21+,22-,23+,24-,25+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid?
2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid has a molecular weight of 582.64 g/mol, XLogP of -2.69, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[(11-aminoundecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 46842504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).