N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide

C55H109NO8 — CID 138756152

IUPACN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(59)56-47(44-45-49-53(61)55(63)54(62)50(46-57)64-49)52(60)48(58)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h47-50,52-55,57-58,60-63H,3-46H2,1-2H3,(H,56,59)/t47-,48+,49+,50+,52-,53-,54-,55+/m0/s1
InChIKeyMYYARUCLXARAEE-ZATZPJRKSA-N
MW912.48 g/mol
LogP12.85
Rot. Bonds48

About N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide

N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide (PubChem CID 138756152) has the molecular formula C55H109NO8 and a molecular weight of 912.48 g/mol. Its IUPAC name is N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide.

Molecular Properties

Compound NameN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide
PubChem CID138756152
Molecular FormulaC55H109NO8
Molecular Weight912.48 g/mol
Exact Mass911.82
IUPAC NameN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(59)56-47(44-45-49-53(61)55(63)54(62)50(46-57)64-49)52(60)48(58)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h47-50,52-55,57-58,60-63H,3-46H2,1-2H3,(H,56,59)/t47-,48+,49+,50+,52-,53-,54-,55+/m0/s1
InChIKeyMYYARUCLXARAEE-ZATZPJRKSA-N
XLogP12.85
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.48
LogP ≤ 512.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide?
The IUPAC name of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide (CID 138756152) is N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide.
What is the SMILES notation for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide?
The canonical SMILES for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide?
The InChIKey is MYYARUCLXARAEE-ZATZPJRKSA-N. The full InChI is InChI=1S/C55H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(59)56-47(44-45-49-53(61)55(63)54(62)50(46-57)64-49)52(60)48(58)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h47-50,52-55,57-58,60-63H,3-46H2,1-2H3,(H,56,59)/t47-,48+,49+,50+,52-,53-,54-,55+/m0/s1.
What are the key properties of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide?
N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide has a molecular weight of 912.48 g/mol, XLogP of 12.85, 48 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide is sourced from PubChem (CID 138756152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).