N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide

C35H69NO5 — CID 100968042

IUPACN-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C35H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(35-34(40)33(39)31(37)30-41-35)32(38)28-26-24-22-20-12-10-8-6-4-2/h31,33-35,37,39-40H,3-30H2,1-2H3/t31-,33-,34+,35+/m0/s1
InChIKeyVRJHJYGYRUFPKQ-IIRNBEKSSA-N
MW583.94 g/mol
LogP8.44
Rot. Bonds28

About N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide

N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide (PubChem CID 100968042) has the molecular formula C35H69NO5 and a molecular weight of 583.94 g/mol. Its IUPAC name is N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide
PubChem CID100968042
Molecular FormulaC35H69NO5
Molecular Weight583.94 g/mol
Exact Mass583.52
IUPAC NameN-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C35H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(35-34(40)33(39)31(37)30-41-35)32(38)28-26-24-22-20-12-10-8-6-4-2/h31,33-35,37,39-40H,3-30H2,1-2H3/t31-,33-,34+,35+/m0/s1
InChIKeyVRJHJYGYRUFPKQ-IIRNBEKSSA-N
XLogP8.44
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-octadecyl-N-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 168950849
N-decyl-N-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 168950838
ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 22837681
N-octadecyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 13230937
N-dodecyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70444988
N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
CID 13230943
N-dodecyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 100968021
(Z)-N-octadecyl-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]octadec-9-enamide
CID 70443721
1-(4-tert-butylcyclohexyl)ethyl N-dodecyl-N-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 22837679
N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyltetradecanamide
CID 18633880
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-hexadecylhexadecanamide
CID 151936284
N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyltetradecanamide
CID 18633872

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide?
The IUPAC name of N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide (CID 100968042) is N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide.
What is the SMILES notation for N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide?
The canonical SMILES for N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide?
The InChIKey is VRJHJYGYRUFPKQ-IIRNBEKSSA-N. The full InChI is InChI=1S/C35H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-36(35-34(40)33(39)31(37)30-41-35)32(38)28-26-24-22-20-12-10-8-6-4-2/h31,33-35,37,39-40H,3-30H2,1-2H3/t31-,33-,34+,35+/m0/s1.
What are the key properties of N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide?
N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide has a molecular weight of 583.94 g/mol, XLogP of 8.44, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-N-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]dodecanamide is sourced from PubChem (CID 100968042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).