(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol

C42H87NO3 — CID 151751509

IUPAC(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43-40(39-44)42(46)41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-46H,3-39H2,1-2H3/t40-,41+,42-/m0/s1
InChIKeyROQQKRHAWWWRHQ-ZMWLRIRSSA-N
MW654.16 g/mol
LogP12.35
Rot. Bonds40

About (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol

(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol (PubChem CID 151751509) has the molecular formula C42H87NO3 and a molecular weight of 654.16 g/mol. Its IUPAC name is (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol
PubChem CID151751509
Molecular FormulaC42H87NO3
Molecular Weight654.16 g/mol
Exact Mass653.67
IUPAC Name(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43-40(39-44)42(46)41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-46H,3-39H2,1-2H3/t40-,41+,42-/m0/s1
InChIKeyROQQKRHAWWWRHQ-ZMWLRIRSSA-N
XLogP12.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.16
LogP ≤ 512.35
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

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2-Aminooctadecane-1,3,4-triol
CID 248575
1-(Cyclohexylamino)hexadecan-2-ol
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(2R,3S,4S,5R)-2-nonylpiperidine-3,4,5-triol
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1-(Propan-2-ylamino)hexadecan-2-ol
CID 20261248
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-propylpyrrolidine-3,4-diol
CID 44227583
(2S,3S,4S,5S)-2-butyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44227584
(2R,3S,4S,5R)-2-hexylpiperidine-3,4,5-triol
CID 46866608
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol
CID 51003570
(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52939606

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol?
The IUPAC name of (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol (CID 151751509) is (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol?
The canonical SMILES for (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol is CCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol?
The InChIKey is ROQQKRHAWWWRHQ-ZMWLRIRSSA-N. The full InChI is InChI=1S/C42H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43-40(39-44)42(46)41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-46H,3-39H2,1-2H3/t40-,41+,42-/m0/s1.
What are the key properties of (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol?
(2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol has a molecular weight of 654.16 g/mol, XLogP of 12.35, 40 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(tetracosylamino)octadecane-1,3,4-triol is sourced from PubChem (CID 151751509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).