N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide

C26H49NO6 — CID 91179629

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide
SMILESCCCCCCCCC=CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C26H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-26-23(27-21(2)29)25(31)24(30)22(20-28)33-26/h10-11,22-26,28,30-31H,3-9,12-20H2,1-2H3,(H,27,29)/t22-,23-,24-,25-,26+/m1/s1
InChIKeyPYJNULFKLXWZOE-SDVOOXDOSA-N
MW471.68 g/mol
LogP3.98
Rot. Bonds19

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide (PubChem CID 91179629) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide
PubChem CID91179629
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide
SMILESCCCCCCCCC=CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C26H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-26-23(27-21(2)29)25(31)24(30)22(20-28)33-26/h10-11,22-26,28,30-31H,3-9,12-20H2,1-2H3,(H,27,29)/t22-,23-,24-,25-,26+/m1/s1
InChIKeyPYJNULFKLXWZOE-SDVOOXDOSA-N
XLogP3.98
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide (CID 91179629) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide is CCCCCCCCC=CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide?
The InChIKey is PYJNULFKLXWZOE-SDVOOXDOSA-N. The full InChI is InChI=1S/C26H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-26-23(27-21(2)29)25(31)24(30)22(20-28)33-26/h10-11,22-26,28,30-31H,3-9,12-20H2,1-2H3,(H,27,29)/t22-,23-,24-,25-,26+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide has a molecular weight of 471.68 g/mol, XLogP of 3.98, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadec-9-enoxyoxan-3-yl]acetamide is sourced from PubChem (CID 91179629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).