N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide

C77H118FNO6 — CID 87208191

IUPACN-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H118FNO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-49-59-74(80)79-71(70(78)58-48-34-32-30-28-16-14-12-10-8-6-4-2)60-72-75(82-62-67-52-42-37-43-53-67)77(84-64-69-56-46-39-47-57-69)76(83-63-68-54-44-38-45-55-68)73(85-72)65-81-61-66-50-40-36-41-51-66/h36-48,50-58,70-73,75-77H,3-35,49,59-65H2,1-2H3,(H,79,80)/t70-,71+,72-,73-,75+,76+,77-/m1/s1
InChIKeyLIUNWJYNRACDTP-UMJNFKIPSA-N
MW1172.79 g/mol
LogP21.19
Rot. Bonds53

About N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide

N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide (PubChem CID 87208191) has the molecular formula C77H118FNO6 and a molecular weight of 1172.79 g/mol. Its IUPAC name is N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide
PubChem CID87208191
Molecular FormulaC77H118FNO6
Molecular Weight1172.79 g/mol
Exact Mass1171.89
IUPAC NameN-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H118FNO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-49-59-74(80)79-71(70(78)58-48-34-32-30-28-16-14-12-10-8-6-4-2)60-72-75(82-62-67-52-42-37-43-53-67)77(84-64-69-56-46-39-47-57-69)76(83-63-68-54-44-38-45-55-68)73(85-72)65-81-61-66-50-40-36-41-51-66/h36-48,50-58,70-73,75-77H,3-35,49,59-65H2,1-2H3,(H,79,80)/t70-,71+,72-,73-,75+,76+,77-/m1/s1
InChIKeyLIUNWJYNRACDTP-UMJNFKIPSA-N
XLogP21.19
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.79
LogP ≤ 521.19
H-Bond Donors ≤ 51
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)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide (CID 87208191) is N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide is CCCCCCCCCCCCC=C[C@@H](F)[C@H](C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide?
The InChIKey is LIUNWJYNRACDTP-UMJNFKIPSA-N. The full InChI is InChI=1S/C77H118FNO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-49-59-74(80)79-71(70(78)58-48-34-32-30-28-16-14-12-10-8-6-4-2)60-72-75(82-62-67-52-42-37-43-53-67)77(84-64-69-56-46-39-47-57-69)76(83-63-68-54-44-38-45-55-68)73(85-72)65-81-61-66-50-40-36-41-51-66/h36-48,50-58,70-73,75-77H,3-35,49,59-65H2,1-2H3,(H,79,80)/t70-,71+,72-,73-,75+,76+,77-/m1/s1.
What are the key properties of N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide?
N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide has a molecular weight of 1172.79 g/mol, XLogP of 21.19, 53 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]hexacosanamide is sourced from PubChem (CID 87208191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).