3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid

C38H73NO9 — CID 22907753

IUPAC3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(O)C(COC1OC(C(=O)O)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)
InChIKeyIRPOZWRRAFKYMQ-UHFFFAOYSA-N
MW688.00 g/mol
LogP6.92
Rot. Bonds32

About 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid (PubChem CID 22907753) has the molecular formula C38H73NO9 and a molecular weight of 688.00 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
PubChem CID22907753
Molecular FormulaC38H73NO9
Molecular Weight688.00 g/mol
Exact Mass687.53
IUPAC Name3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(O)C(COC1OC(C(=O)O)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)
InChIKeyIRPOZWRRAFKYMQ-UHFFFAOYSA-N
XLogP6.92
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.00
LogP ≤ 56.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxynonadecanoyl]amino]icosoxy]oxane-2-carboxylic acid
CID 11535143
N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
CID 126724981
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]triacontanamide
CID 138163344
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]heptacosanamide
CID 138248635
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide
CID 134719370
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide
CID 133016852
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]nonacosanamide
CID 138152839
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide
CID 134725336
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide
CID 134743302
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentacosanamide
CID 138116689
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]heptadecanamide
CID 133016854
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-2-yl]nonacosanamide
CID 138140696

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid (CID 22907753) is 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid is CCCCCCCCCCCCCCCC(O)C(COC1OC(C(=O)O)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid?
The InChIKey is IRPOZWRRAFKYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46).
What are the key properties of 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid has a molecular weight of 688.00 g/mol, XLogP of 6.92, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 22907753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).