3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide

C27H55NO4 — CID 24741978

IUPAC3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C27H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30)26(32)23(21-29)28-25(31)19-22(2)20-27(3,4)5/h22-24,26,29-30,32H,6-21H2,1-5H3,(H,28,31)/t22?,23-,24+,26-/m0/s1
InChIKeyWHIFBDNOZGSYAE-PPCYGTQYSA-N
MW457.74 g/mol
LogP5.74
Rot. Bonds20

About 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide

3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide (PubChem CID 24741978) has the molecular formula C27H55NO4 and a molecular weight of 457.74 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
PubChem CID24741978
Molecular FormulaC27H55NO4
Molecular Weight457.74 g/mol
Exact Mass457.41
IUPAC Name3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C27H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30)26(32)23(21-29)28-25(31)19-22(2)20-27(3,4)5/h22-24,26,29-30,32H,6-21H2,1-5H3,(H,28,31)/t22?,23-,24+,26-/m0/s1
InChIKeyWHIFBDNOZGSYAE-PPCYGTQYSA-N
XLogP5.74
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368
N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
CID 138121774

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide (CID 24741978) is 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
The InChIKey is WHIFBDNOZGSYAE-PPCYGTQYSA-N. The full InChI is InChI=1S/C27H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30)26(32)23(21-29)28-25(31)19-22(2)20-27(3,4)5/h22-24,26,29-30,32H,6-21H2,1-5H3,(H,28,31)/t22?,23-,24+,26-/m0/s1.
What are the key properties of 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide has a molecular weight of 457.74 g/mol, XLogP of 5.74, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide is sourced from PubChem (CID 24741978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).