N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide

C46H82N2O10 — CID 137321184

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
InChIInChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1
InChIKeyXSVXHEMLPLUNSG-DOWKDNTMSA-N
MW823.17 g/mol
LogP6.14
Rot. Bonds36

About N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide (PubChem CID 137321184) has the molecular formula C46H82N2O10 and a molecular weight of 823.17 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide
PubChem CID137321184
Molecular FormulaC46H82N2O10
Molecular Weight823.17 g/mol
Exact Mass822.60
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
InChIInChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1
InChIKeyXSVXHEMLPLUNSG-DOWKDNTMSA-N
XLogP6.14
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.17
LogP ≤ 56.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide (CID 137321184) is N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide?
The InChIKey is XSVXHEMLPLUNSG-DOWKDNTMSA-N. The full InChI is InChI=1S/C46H82N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-41(52)48-37(35-57-46-45(56)44(55)43(54)39(34-49)58-46)42(53)38(50)30-26-32-40(51)47-33-25-19-18-21-27-36-28-22-20-23-29-36/h20,22-23,28-29,37-39,42-46,49-50,53-56H,2-19,21,24-27,30-35H2,1H3,(H,47,51)(H,48,52)/t37-,38+,39+,42-,43-,44-,45+,46-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide has a molecular weight of 823.17 g/mol, XLogP of 6.14, 36 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]icosanamide is sourced from PubChem (CID 137321184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).