N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate

C13H27NO10 — CID 158625458

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate
SMILESCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@@H](C)O.O
InChIInChI=1S/C13H25NO9.H2O/c1-5(16)9(18)7(14-6(2)17)4-22-13-12(21)11(20)10(19)8(3-15)23-13;/h5,7-13,15-16,18-21H,3-4H2,1-2H3,(H,14,17);1H2/t5-,7+,8?,9-,10?,11?,12?,13?;/m1./s1
InChIKeyLRXLVGIGGODPJI-SVOOCSRPSA-N
MW357.36 g/mol
LogP-4.78
Rot. Bonds7

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate (PubChem CID 158625458) has the molecular formula C13H27NO10 and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate
PubChem CID158625458
Molecular FormulaC13H27NO10
Molecular Weight357.36 g/mol
Exact Mass357.16
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate
SMILESCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@@H](C)O.O
InChIInChI=1S/C13H25NO9.H2O/c1-5(16)9(18)7(14-6(2)17)4-22-13-12(21)11(20)10(19)8(3-15)23-13;/h5,7-13,15-16,18-21H,3-4H2,1-2H3,(H,14,17);1H2/t5-,7+,8?,9-,10?,11?,12?,13?;/m1./s1
InChIKeyLRXLVGIGGODPJI-SVOOCSRPSA-N
XLogP-4.78
TPSA200.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 5-4.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide
CID 67476915
N-[(1R)-1,3-dihydroxy-1-[1-hydroxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxypropan-2-yl]acetamide
CID 71171250
N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide
CID 90899203
N-[(2S,3R)-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-2-yl]formamide
CID 89321611
N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
CID 59684210
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-2-hydroxypropanamide
CID 91511264
3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide
CID 11355430
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexacosan-2-yl]acetamide
CID 165180967

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate (CID 158625458) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate is CC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@@H](C)O.O.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate?
The InChIKey is LRXLVGIGGODPJI-SVOOCSRPSA-N. The full InChI is InChI=1S/C13H25NO9.H2O/c1-5(16)9(18)7(14-6(2)17)4-22-13-12(21)11(20)10(19)8(3-15)23-13;/h5,7-13,15-16,18-21H,3-4H2,1-2H3,(H,14,17);1H2/t5-,7+,8?,9-,10?,11?,12?,13?;/m1./s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate has a molecular weight of 357.36 g/mol, XLogP of -4.78, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate is sourced from PubChem (CID 158625458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).