[3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C32H64NO10PS — CID 101214269

IUPAC[3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCC(CCCCCCCCCCCCCNC(=O)CCCS)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H64NO10PS/c1-25(16-12-10-8-6-4-3-5-7-9-11-13-21-33-28(35)19-15-23-45)17-14-18-26(2)20-22-41-44(39,40)43-32-31(38)30(37)29(36)27(24-34)42-32/h25-27,29-32,34,36-38,45H,3-24H2,1-2H3,(H,33,35)(H,39,40)/t25?,26?,27-,29-,30+,31+,32+/m1/s1
InChIKeyIWEPIWGNQIKHBZ-DFOVDWFFSA-N
MW685.90 g/mol
LogP5.26
Rot. Bonds28

About [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 101214269) has the molecular formula C32H64NO10PS and a molecular weight of 685.90 g/mol. Its IUPAC name is [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID101214269
Molecular FormulaC32H64NO10PS
Molecular Weight685.90 g/mol
Exact Mass685.40
IUPAC Name[3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESCC(CCCCCCCCCCCCCNC(=O)CCCS)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H64NO10PS/c1-25(16-12-10-8-6-4-3-5-7-9-11-13-21-33-28(35)19-15-23-45)17-14-18-26(2)20-22-41-44(39,40)43-32-31(38)30(37)29(36)27(24-34)42-32/h25-27,29-32,34,36-38,45H,3-24H2,1-2H3,(H,33,35)(H,39,40)/t25?,26?,27-,29-,30+,31+,32+/m1/s1
InChIKeyIWEPIWGNQIKHBZ-DFOVDWFFSA-N
XLogP5.26
TPSA175.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 55.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 101214267
[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 52929803
[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 52929802
[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56940678
[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 90664072
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164301
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate
CID 3386157
4,8,12,16,20-pentamethylpentacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164303
N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
CID 91464782
[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 100947993
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 101214269) is [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CC(CCCCCCCCCCCCCNC(=O)CCCS)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is IWEPIWGNQIKHBZ-DFOVDWFFSA-N. The full InChI is InChI=1S/C32H64NO10PS/c1-25(16-12-10-8-6-4-3-5-7-9-11-13-21-33-28(35)19-15-23-45)17-14-18-26(2)20-22-41-44(39,40)43-32-31(38)30(37)29(36)27(24-34)42-32/h25-27,29-32,34,36-38,45H,3-24H2,1-2H3,(H,33,35)(H,39,40)/t25?,26?,27-,29-,30+,31+,32+/m1/s1.
What are the key properties of [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
[3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 685.90 g/mol, XLogP of 5.26, 28 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-20-(4-sulfanylbutanoylamino)icosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 101214269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).