N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide

C55H106FNO21S2 — CID 143277755

IUPACN-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](F)C(O)C2O)C(CO)O[C@H]1OCCOCCOCCOCCOCCOCCOCCCCCCCCCCSSCCCCCCCCCCCOCCOCCOCCOCCO
InChIInChI=1S/C55H106FNO21S2/c1-45(61)57-49-51(63)53(78-55-52(64)50(62)48(56)46(43-59)76-55)47(44-60)77-54(49)75-40-39-74-38-37-73-36-35-72-34-33-71-32-30-69-27-24-66-21-16-12-8-4-6-10-14-18-42-80-79-41-17-13-9-5-2-3-7-11-15-20-65-23-26-68-29-31-70-28-25-67-22-19-58/h46-55,58-60,62-64H,2-44H2,1H3,(H,57,61)/t46?,47?,48-,49-,50?,51?,52?,53+,54+,55-/m0/s1
InChIKeyDKZCTVDSEOKRCK-ZEXUOPNQSA-N
MW1200.57 g/mol
LogP3.92
Rot. Bonds59

About N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 143277755) has the molecular formula C55H106FNO21S2 and a molecular weight of 1200.57 g/mol. Its IUPAC name is N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID143277755
Molecular FormulaC55H106FNO21S2
Molecular Weight1200.57 g/mol
Exact Mass1199.67
IUPAC NameN-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](F)C(O)C2O)C(CO)O[C@H]1OCCOCCOCCOCCOCCOCCOCCCCCCCCCCSSCCCCCCCCCCCOCCOCCOCCOCCO
InChIInChI=1S/C55H106FNO21S2/c1-45(61)57-49-51(63)53(78-55-52(64)50(62)48(56)46(43-59)76-55)47(44-60)77-54(49)75-40-39-74-38-37-73-36-35-72-34-33-71-32-30-69-27-24-66-21-16-12-8-4-6-10-14-18-42-80-79-41-17-13-9-5-2-3-7-11-15-20-65-23-26-68-29-31-70-28-25-67-22-19-58/h46-55,58-60,62-64H,2-44H2,1H3,(H,57,61)/t46?,47?,48-,49-,50?,51?,52?,53+,54+,55-/m0/s1
InChIKeyDKZCTVDSEOKRCK-ZEXUOPNQSA-N
XLogP3.92
TPSA279.70 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds59
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.57
LogP ≤ 53.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-4-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11113454
N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 163304490
N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide
CID 70402288
N-[(2R,4R,5S)-2-(8-azidooctoxy)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 172509434
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91861902
N-[2-[2-[(2R,3R,4S,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethyl]-2-[[2-[2-[2-[(2R,3R,4S,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]-[8-[bis[2-[2-[2-[(2R,3R,4S,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]octyl]amino]acetamide
CID 53482534
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 52921608
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-octoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 102019495
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 91858638
methyl 3-[2-[(2S,3S,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoate
CID 70402320
N-[(2R,4R,5S)-2-(3-aminopropoxy)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130289479

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 143277755) is N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](F)C(O)C2O)C(CO)O[C@H]1OCCOCCOCCOCCOCCOCCOCCCCCCCCCCSSCCCCCCCCCCCOCCOCCOCCOCCO.
What is the InChIKey of N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is DKZCTVDSEOKRCK-ZEXUOPNQSA-N. The full InChI is InChI=1S/C55H106FNO21S2/c1-45(61)57-49-51(63)53(78-55-52(64)50(62)48(56)46(43-59)76-55)47(44-60)77-54(49)75-40-39-74-38-37-73-36-35-72-34-33-71-32-30-69-27-24-66-21-16-12-8-4-6-10-14-18-42-80-79-41-17-13-9-5-2-3-7-11-15-20-65-23-26-68-29-31-70-28-25-67-22-19-58/h46-55,58-60,62-64H,2-44H2,1H3,(H,57,61)/t46?,47?,48-,49-,50?,51?,52?,53+,54+,55-/m0/s1.
What are the key properties of N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1200.57 g/mol, XLogP of 3.92, 59 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,5S)-5-[(2R,5R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-[2-[2-[2-[2-[2-[2-[10-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyldisulfanyl]decoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 143277755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).