N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide

C30H61NO4 — CID 86289450

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H61NO4/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(33)30(35)27(26-32)31-29(34)25-23-21-19-16-12-10-8-6-4-2/h27-28,30,32-33,35H,3-26H2,1-2H3,(H,31,34)/t27-,28+,30-/m0/s1
InChIKeyNGPJDSJKORHGMX-LXQNXJGFSA-N
MW499.82 g/mol
LogP7.20
Rot. Bonds27

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

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide (PubChem CID 86289450) has the molecular formula C30H61NO4 and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide
PubChem CID86289450
Molecular FormulaC30H61NO4
Molecular Weight499.82 g/mol
Exact Mass499.46
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H61NO4/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(33)30(35)27(26-32)31-29(34)25-23-21-19-16-12-10-8-6-4-2/h27-28,30,32-33,35H,3-26H2,1-2H3,(H,31,34)/t27-,28+,30-/m0/s1
InChIKeyNGPJDSJKORHGMX-LXQNXJGFSA-N
XLogP7.20
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.82
LogP ≤ 57.20
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide (CID 86289450) is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide?
The InChIKey is NGPJDSJKORHGMX-LXQNXJGFSA-N. The full InChI is InChI=1S/C30H61NO4/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(33)30(35)27(26-32)31-29(34)25-23-21-19-16-12-10-8-6-4-2/h27-28,30,32-33,35H,3-26H2,1-2H3,(H,31,34)/t27-,28+,30-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide has a molecular weight of 499.82 g/mol, XLogP of 7.20, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide is sourced from PubChem (CID 86289450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).