4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C38H76O9P- — CID 101164301

IUPAC4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1
InChIKeyBWDAWKXFHWFXEQ-WNTWSFONSA-M
MW707.99 g/mol
LogP8.29
Rot. Bonds30

About 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 101164301) has the molecular formula C38H76O9P- and a molecular weight of 707.99 g/mol. Its IUPAC name is 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Name4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID101164301
Molecular FormulaC38H76O9P-
Molecular Weight707.99 g/mol
Exact Mass707.52
IUPAC Name4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILESCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1
InChIKeyBWDAWKXFHWFXEQ-WNTWSFONSA-M
XLogP8.29
TPSA148.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.99
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,8,12,16,20-pentamethylpentacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164303
[(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
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate
CID 102193562
dibutyl [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 151990237
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenyl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 146037030
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
[(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate
CID 70678609

Frequently Asked Questions

What is the IUPAC name of 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 101164301) is 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is BWDAWKXFHWFXEQ-WNTWSFONSA-M. The full InChI is InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1.
What are the key properties of 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 707.99 g/mol, XLogP of 8.29, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 101164301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).