N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide

C19H35NO9 — CID 177089602

IUPACN-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)N(C(C)=O)C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C19H35NO9/c1-4-5-6-7-10(2)20(11(3)21)18-16(25)15(24)13(9-27-18)29-19-17(26)14(23)12(22)8-28-19/h10,12-19,22-26H,4-9H2,1-3H3
InChIKeyXOUVCSLHWORUES-UHFFFAOYSA-N
MW421.49 g/mol
LogP-1.29
Rot. Bonds8

About N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide

N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide (PubChem CID 177089602) has the molecular formula C19H35NO9 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
PubChem CID177089602
Molecular FormulaC19H35NO9
Molecular Weight421.49 g/mol
Exact Mass421.23
IUPAC NameN-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)N(C(C)=O)C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C19H35NO9/c1-4-5-6-7-10(2)20(11(3)21)18-16(25)15(24)13(9-27-18)29-19-17(26)14(23)12(22)8-28-19/h10,12-19,22-26H,4-9H2,1-3H3
InChIKeyXOUVCSLHWORUES-UHFFFAOYSA-N
XLogP-1.29
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-[(Z)-hept-3-enyl]-2-methylpropanamide
CID 177089574
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 156619104
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597
(2R,3R,4S,5R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 125121442
N-octadecyl-N-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 168950849
N-decyl-N-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 168950838
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-sulfanyloxan-3-yl]oxyoxane-3,4,5-triol
CID 10929340
(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol
CID 102453424
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide?
The IUPAC name of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide (CID 177089602) is N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide.
What is the SMILES notation for N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide?
The canonical SMILES for N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide is CCCCCC(C)N(C(C)=O)C1OCC(OC2OCC(O)C(O)C2O)C(O)C1O.
What is the InChIKey of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide?
The InChIKey is XOUVCSLHWORUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO9/c1-4-5-6-7-10(2)20(11(3)21)18-16(25)15(24)13(9-27-18)29-19-17(26)14(23)12(22)8-28-19/h10,12-19,22-26H,4-9H2,1-3H3.
What are the key properties of N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide?
N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide has a molecular weight of 421.49 g/mol, XLogP of -1.29, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide is sourced from PubChem (CID 177089602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).