[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate

C25H36N2O10 — CID 167245043

IUPAC[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate
SMILESCCCCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](C=O)[C@H]1O
InChIInChI=1S/C25H36N2O10/c1-3-4-5-6-21(31)26-10-9-22(32)27-18-11-16(14-35-15(2)30)7-8-19(18)36-25-24(34)17(12-28)23(33)20(13-29)37-25/h7-8,11-12,17,20,23-25,29,33-34H,3-6,9-10,13-14H2,1-2H3,(H,26,31)(H,27,32)/t17-,20+,23+,24+,25+/m0/s1
InChIKeyFGUJEUVORKWHQC-FQQHMRRHSA-N
MW524.57 g/mol
LogP0.41
Rot. Bonds14

About [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate

[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate (PubChem CID 167245043) has the molecular formula C25H36N2O10 and a molecular weight of 524.57 g/mol. Its IUPAC name is [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate
PubChem CID167245043
Molecular FormulaC25H36N2O10
Molecular Weight524.57 g/mol
Exact Mass524.24
IUPAC Name[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate
SMILESCCCCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](C=O)[C@H]1O
InChIInChI=1S/C25H36N2O10/c1-3-4-5-6-21(31)26-10-9-22(32)27-18-11-16(14-35-15(2)30)7-8-19(18)36-25-24(34)17(12-28)23(33)20(13-29)37-25/h7-8,11-12,17,20,23-25,29,33-34H,3-6,9-10,13-14H2,1-2H3,(H,26,31)(H,27,32)/t17-,20+,23+,24+,25+/m0/s1
InChIKeyFGUJEUVORKWHQC-FQQHMRRHSA-N
XLogP0.41
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate?
The IUPAC name of [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate (CID 167245043) is [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate.
What is the SMILES notation for [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate?
The canonical SMILES for [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate is CCCCCC(=O)NCCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](C=O)[C@H]1O.
What is the InChIKey of [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate?
The InChIKey is FGUJEUVORKWHQC-FQQHMRRHSA-N. The full InChI is InChI=1S/C25H36N2O10/c1-3-4-5-6-21(31)26-10-9-22(32)27-18-11-16(14-35-15(2)30)7-8-19(18)36-25-24(34)17(12-28)23(33)20(13-29)37-25/h7-8,11-12,17,20,23-25,29,33-34H,3-6,9-10,13-14H2,1-2H3,(H,26,31)(H,27,32)/t17-,20+,23+,24+,25+/m0/s1.
What are the key properties of [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate?
[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate has a molecular weight of 524.57 g/mol, XLogP of 0.41, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate is sourced from PubChem (CID 167245043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).