N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide

C37H73NO7 — CID 56987670

IUPACN-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H73NO7/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(39)31(29-44-37-36(43)35(42)33(40)30-45-37)38-34(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-37,39-40,42-43H,3-30H2,1-2H3,(H,38,41)/t31-,32+,33-,35-,36+,37+/m0/s1
InChIKeyZVRWNRVFMRAVAA-PJYQLSEKSA-N
MW643.99 g/mol
LogP7.47
Rot. Bonds31

About N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide

N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide (PubChem CID 56987670) has the molecular formula C37H73NO7 and a molecular weight of 643.99 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
PubChem CID56987670
Molecular FormulaC37H73NO7
Molecular Weight643.99 g/mol
Exact Mass643.54
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H73NO7/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(39)31(29-44-37-36(43)35(42)33(40)30-45-37)38-34(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-37,39-40,42-43H,3-30H2,1-2H3,(H,38,41)/t31-,32+,33-,35-,36+,37+/m0/s1
InChIKeyZVRWNRVFMRAVAA-PJYQLSEKSA-N
XLogP7.47
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.99
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 10009363
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
CID 101410146
N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
CID 126724981
3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
CID 22907753
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]decanamide
CID 133017040
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]pentatriacontanamide
CID 138218949
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]hexacosanamide
CID 56661080
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]pentadecanamide
CID 138228471
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]triacontanamide
CID 138163344
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide
CID 133016852
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]nonacosanamide
CID 138152839
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide
CID 134725336

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide (CID 56987670) is N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide?
The InChIKey is ZVRWNRVFMRAVAA-PJYQLSEKSA-N. The full InChI is InChI=1S/C37H73NO7/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(39)31(29-44-37-36(43)35(42)33(40)30-45-37)38-34(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-37,39-40,42-43H,3-30H2,1-2H3,(H,38,41)/t31-,32+,33-,35-,36+,37+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide?
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide has a molecular weight of 643.99 g/mol, XLogP of 7.47, 31 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide is sourced from PubChem (CID 56987670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).