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

C40H71NO7 — CID 46216816

IUPAC10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide
SMILESCCCCCCCCCCCCCCCC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1
InChIInChI=1S/C40H71NO7/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-29-34(32-47-40-39(46)38(45)37(44)35(31-42)48-40)41-36(43)30-25-19-16-13-14-17-21-26-33-27-22-20-23-28-33/h20,22-23,27-28,34-35,37-40,42,44-46H,2-19,21,24-26,29-32H2,1H3,(H,41,43)/t34-,35-,37+,38+,39-,40+/m1/s1
InChIKeyWLQBFPBNRIZPQU-PYBOHHRDSA-N
MW678.01 g/mol
LogP7.52
Rot. Bonds30

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

10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide (PubChem CID 46216816) has the molecular formula C40H71NO7 and a molecular weight of 678.01 g/mol. Its IUPAC name is 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide.

Molecular Properties

Compound Name10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide
PubChem CID46216816
Molecular FormulaC40H71NO7
Molecular Weight678.01 g/mol
Exact Mass677.52
IUPAC Name10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide
SMILESCCCCCCCCCCCCCCCC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1
InChIInChI=1S/C40H71NO7/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-29-34(32-47-40-39(46)38(45)37(44)35(31-42)48-40)41-36(43)30-25-19-16-13-14-17-21-26-33-27-22-20-23-28-33/h20,22-23,27-28,34-35,37-40,42,44-46H,2-19,21,24-26,29-32H2,1H3,(H,41,43)/t34-,35-,37+,38+,39-,40+/m1/s1
InChIKeyWLQBFPBNRIZPQU-PYBOHHRDSA-N
XLogP7.52
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.01
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide?
The IUPAC name of 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide (CID 46216816) is 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide.
What is the SMILES notation for 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide?
The canonical SMILES for 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide is CCCCCCCCCCCCCCCC[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 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide?
The InChIKey is WLQBFPBNRIZPQU-PYBOHHRDSA-N. The full InChI is InChI=1S/C40H71NO7/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-29-34(32-47-40-39(46)38(45)37(44)35(31-42)48-40)41-36(43)30-25-19-16-13-14-17-21-26-33-27-22-20-23-28-33/h20,22-23,27-28,34-35,37-40,42,44-46H,2-19,21,24-26,29-32H2,1H3,(H,41,43)/t34-,35-,37+,38+,39-,40+/m1/s1.
What are the key properties of 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide?
10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide has a molecular weight of 678.01 g/mol, XLogP of 7.52, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-N-[(2R)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]decanamide is sourced from PubChem (CID 46216816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).