N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide

C35H67NO13 — CID 57382001

IUPACN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC(COCCCCCCCCC(C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H67NO13/c1-24(16-12-8-4-3-6-10-14-18-37)17-13-9-5-7-11-15-19-45-21-26(22-46-35-33(44)30(41)27(40)23-47-35)48-34-29(36-25(2)39)32(43)31(42)28(20-38)49-34/h24,26-35,37-38,40-44H,3-23H2,1-2H3,(H,36,39)/t24?,26?,27-,28-,29-,30+,31-,32-,33-,34-,35-/m1/s1
InChIKeyIMEMKWJYSUHMKF-CBFOILRLSA-N
MW709.91 g/mol
LogP1.27
Rot. Bonds27

About N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 57382001) has the molecular formula C35H67NO13 and a molecular weight of 709.91 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID57382001
Molecular FormulaC35H67NO13
Molecular Weight709.91 g/mol
Exact Mass709.46
IUPAC NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC(COCCCCCCCCC(C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H67NO13/c1-24(16-12-8-4-3-6-10-14-18-37)17-13-9-5-7-11-15-19-45-21-26(22-46-35-33(44)30(41)27(40)23-47-35)48-34-29(36-25(2)39)32(43)31(42)28(20-38)49-34/h24,26-35,37-38,40-44H,3-23H2,1-2H3,(H,36,39)/t24?,26?,27-,28-,29-,30+,31-,32-,33-,34-,35-/m1/s1
InChIKeyIMEMKWJYSUHMKF-CBFOILRLSA-N
XLogP1.27
TPSA216.86 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 51.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide (CID 57382001) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OC(COCCCCCCCCC(C)CCCCCCCCCO)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is IMEMKWJYSUHMKF-CBFOILRLSA-N. The full InChI is InChI=1S/C35H67NO13/c1-24(16-12-8-4-3-6-10-14-18-37)17-13-9-5-7-11-15-19-45-21-26(22-46-35-33(44)30(41)27(40)23-47-35)48-34-29(36-25(2)39)32(43)31(42)28(20-38)49-34/h24,26-35,37-38,40-44H,3-23H2,1-2H3,(H,36,39)/t24?,26?,27-,28-,29-,30+,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 709.91 g/mol, XLogP of 1.27, 27 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxy-9-methyloctadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 57382001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).