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

C34H69NO4 — CID 10506988

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1
InChIKeyIVBULNXGVIHEKN-MVIDNBQJSA-N
MW555.93 g/mol
LogP8.76
Rot. Bonds31

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

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide (PubChem CID 10506988) has the molecular formula C34H69NO4 and a molecular weight of 555.93 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
PubChem CID10506988
Molecular FormulaC34H69NO4
Molecular Weight555.93 g/mol
Exact Mass555.52
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1
InChIKeyIVBULNXGVIHEKN-MVIDNBQJSA-N
XLogP8.76
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.93
LogP ≤ 58.76
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]hexadecanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide (CID 10506988) is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide?
The InChIKey is IVBULNXGVIHEKN-MVIDNBQJSA-N. The full InChI is InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide has a molecular weight of 555.93 g/mol, XLogP of 8.76, 31 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]hexadecanamide is sourced from PubChem (CID 10506988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).