9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid

C24H47NO7 — CID 54413416

IUPAC9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid
SMILESCCCCCCCCCC(CCCCCCCC(=O)O)NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H47NO7/c1-2-3-4-5-6-8-11-14-18(15-12-9-7-10-13-16-20(27)28)25-24-23(31)22(30)21(29)19(17-26)32-24/h18-19,21-26,29-31H,2-17H2,1H3,(H,27,28)/t18?,19-,21+,22+,23-,24?/m1/s1
InChIKeyVVSMGBDVRLNGNV-SELBWNIISA-N
MW461.64 g/mol
LogP2.70
Rot. Bonds19

About 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid

9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid (PubChem CID 54413416) has the molecular formula C24H47NO7 and a molecular weight of 461.64 g/mol. Its IUPAC name is 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid.

Molecular Properties

Compound Name9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid
PubChem CID54413416
Molecular FormulaC24H47NO7
Molecular Weight461.64 g/mol
Exact Mass461.34
IUPAC Name9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid
SMILESCCCCCCCCCC(CCCCCCCC(=O)O)NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H47NO7/c1-2-3-4-5-6-8-11-14-18(15-12-9-7-10-13-16-20(27)28)25-24-23(31)22(30)21(29)19(17-26)32-24/h18-19,21-26,29-31H,2-17H2,1H3,(H,27,28)/t18?,19-,21+,22+,23-,24?/m1/s1
InChIKeyVVSMGBDVRLNGNV-SELBWNIISA-N
XLogP2.70
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[[(1R)-1-aminododecyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69462812
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
(2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid
CID 102597952
(2S)-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanedioic acid
CID 46881518
2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 102207332
(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
CID 42598110
N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide
CID 54055972
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
CID 69245387
(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69461259
N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 141084718

Frequently Asked Questions

What is the IUPAC name of 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid?
The IUPAC name of 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid (CID 54413416) is 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid.
What is the SMILES notation for 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid?
The canonical SMILES for 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid is CCCCCCCCCC(CCCCCCCC(=O)O)NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid?
The InChIKey is VVSMGBDVRLNGNV-SELBWNIISA-N. The full InChI is InChI=1S/C24H47NO7/c1-2-3-4-5-6-8-11-14-18(15-12-9-7-10-13-16-20(27)28)25-24-23(31)22(30)21(29)19(17-26)32-24/h18-19,21-26,29-31H,2-17H2,1H3,(H,27,28)/t18?,19-,21+,22+,23-,24?/m1/s1.
What are the key properties of 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid?
9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid has a molecular weight of 461.64 g/mol, XLogP of 2.70, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid is sourced from PubChem (CID 54413416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).