[5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate

C24H39NO9 — CID 123833194

IUPAC[5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate
SMILESCCC(OC(=O)CCCCCc1ccccc1)C(O)C(N)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H39NO9/c1-2-17(33-19(27)12-8-4-7-11-15-9-5-3-6-10-15)20(28)16(25)14-32-24-23(31)22(30)21(29)18(13-26)34-24/h3,5-6,9-10,16-18,20-24,26,28-31H,2,4,7-8,11-14,25H2,1H3
InChIKeyXDSDXPJWMJZYQI-UHFFFAOYSA-N
MW485.57 g/mol
LogP-0.38
Rot. Bonds14

About [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate

[5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate (PubChem CID 123833194) has the molecular formula C24H39NO9 and a molecular weight of 485.57 g/mol. Its IUPAC name is [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate.

Molecular Properties

Compound Name[5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate
PubChem CID123833194
Molecular FormulaC24H39NO9
Molecular Weight485.57 g/mol
Exact Mass485.26
IUPAC Name[5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate
SMILESCCC(OC(=O)CCCCCc1ccccc1)C(O)C(N)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H39NO9/c1-2-17(33-19(27)12-8-4-7-11-15-9-5-3-6-10-15)20(28)16(25)14-32-24-23(31)22(30)21(29)18(13-26)34-24/h3,5-6,9-10,16-18,20-24,26,28-31H,2,4,7-8,11-14,25H2,1H3
InChIKeyXDSDXPJWMJZYQI-UHFFFAOYSA-N
XLogP-0.38
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine
CID 11621620
1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine
CID 11650502
1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine
CID 25105143
8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
CID 25105144
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide
CID 137321184
1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine
CID 25105201
N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
CID 132473005
(5R,6S,7S)-7-dodecanamido-8-(alpha-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide
CID 137321182
1-O-(alpha-D-galactopyranosyl)-N-(11-phenylundecanoyl)phytosphingosine
CID 11571258
2,5,6-trideoxy-1-O-alpha-D-galactopyranosyl-2-(hexacosanoylamino)-6-phenyl-D-ribo-hexitol
CID 25116874
N-[(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxy-7-phenyloctyl]hexacosanamide
CID 25117092
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(2-methylpropyl)phenyl]propanamide
CID 44450324

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate?
The IUPAC name of [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate (CID 123833194) is [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate.
What is the SMILES notation for [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate?
The canonical SMILES for [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate is CCC(OC(=O)CCCCCc1ccccc1)C(O)C(N)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate?
The InChIKey is XDSDXPJWMJZYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO9/c1-2-17(33-19(27)12-8-4-7-11-15-9-5-3-6-10-15)20(28)16(25)14-32-24-23(31)22(30)21(29)18(13-26)34-24/h3,5-6,9-10,16-18,20-24,26,28-31H,2,4,7-8,11-14,25H2,1H3.
What are the key properties of [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate?
[5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate has a molecular weight of 485.57 g/mol, XLogP of -0.38, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate is sourced from PubChem (CID 123833194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).