N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide

C40H71NO8 — CID 46231540

IUPACN-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1
InChIInChI=1S/C40H71NO8/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-28-34(43)33(31-48-40-39(47)38(46)37(45)35(30-42)49-40)41-36(44)29-24-18-15-12-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-40,42-43,45-47H,2-18,20,23-25,28-31H2,1H3,(H,41,44)/t33-,34-,35+,37-,38-,39+,40-/m0/s1
InChIKeyKXFPLFQNOUQCCK-OOHGLUKOSA-N
MW694.01 g/mol
LogP6.49
Rot. Bonds30

About N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide

N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide (PubChem CID 46231540) has the molecular formula C40H71NO8 and a molecular weight of 694.01 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide
PubChem CID46231540
Molecular FormulaC40H71NO8
Molecular Weight694.01 g/mol
Exact Mass693.52
IUPAC NameN-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1
InChIInChI=1S/C40H71NO8/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-28-34(43)33(31-48-40-39(47)38(46)37(45)35(30-42)49-40)41-36(44)29-24-18-15-12-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-40,42-43,45-47H,2-18,20,23-25,28-31H2,1H3,(H,41,44)/t33-,34-,35+,37-,38-,39+,40-/m0/s1
InChIKeyKXFPLFQNOUQCCK-OOHGLUKOSA-N
XLogP6.49
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.01
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide (CID 46231540) is N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide is CCCCCCCCCCCCCCC[C@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide?
The InChIKey is KXFPLFQNOUQCCK-OOHGLUKOSA-N. The full InChI is InChI=1S/C40H71NO8/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-28-34(43)33(31-48-40-39(47)38(46)37(45)35(30-42)49-40)41-36(44)29-24-18-15-12-13-16-20-25-32-26-21-19-22-27-32/h19,21-22,26-27,33-35,37-40,42-43,45-47H,2-18,20,23-25,28-31H2,1H3,(H,41,44)/t33-,34-,35+,37-,38-,39+,40-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide?
N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide has a molecular weight of 694.01 g/mol, XLogP of 6.49, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide is sourced from PubChem (CID 46231540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).