N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide

C49H96FNO6 — CID 66930870

IUPACN-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](F)CCCCCCCCCCCCCC
InChIInChI=1S/C49H96FNO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(53)51-43(40-44-47(54)49(56)48(55)45(41-52)57-44)42(50)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-49,52,54-56H,3-41H2,1-2H3,(H,51,53)/t42-,43+,44-,45-,47+,48+,49-/m1/s1
InChIKeyAIPYMPVFWDJGEV-YAWDAVRGSA-N
MW814.31 g/mol
LogP12.52
Rot. Bonds42

About N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide

N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide (PubChem CID 66930870) has the molecular formula C49H96FNO6 and a molecular weight of 814.31 g/mol. Its IUPAC name is N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide
PubChem CID66930870
Molecular FormulaC49H96FNO6
Molecular Weight814.31 g/mol
Exact Mass813.72
IUPAC NameN-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](F)CCCCCCCCCCCCCC
InChIInChI=1S/C49H96FNO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(53)51-43(40-44-47(54)49(56)48(55)45(41-52)57-44)42(50)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-49,52,54-56H,3-41H2,1-2H3,(H,51,53)/t42-,43+,44-,45-,47+,48+,49-/m1/s1
InChIKeyAIPYMPVFWDJGEV-YAWDAVRGSA-N
XLogP12.52
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.31
LogP ≤ 512.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide (CID 66930870) is N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](F)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide?
The InChIKey is AIPYMPVFWDJGEV-YAWDAVRGSA-N. The full InChI is InChI=1S/C49H96FNO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(53)51-43(40-44-47(54)49(56)48(55)45(41-52)57-44)42(50)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-49,52,54-56H,3-41H2,1-2H3,(H,51,53)/t42-,43+,44-,45-,47+,48+,49-/m1/s1.
What are the key properties of N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide?
N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide has a molecular weight of 814.31 g/mol, XLogP of 12.52, 42 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-fluoro-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptadecan-2-yl]hexacosanamide is sourced from PubChem (CID 66930870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).