[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

C50H99NO14P- — CID 90658277

IUPAC[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-1/t39-,40+,41+,42-,43-,44?,45-,46+,47+,48+,49?/m0/s1
InChIKeyBUJDESZERWRJFC-LUQLAFGOSA-M
MW969.31 g/mol
LogP7.30
Rot. Bonds45

About [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 90658277) has the molecular formula C50H99NO14P- and a molecular weight of 969.31 g/mol. Its IUPAC name is [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
PubChem CID90658277
Molecular FormulaC50H99NO14P-
Molecular Weight969.31 g/mol
Exact Mass968.68
IUPAC Name[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-1/t39-,40+,41+,42-,43-,44?,45-,46+,47+,48+,49?/m0/s1
InChIKeyBUJDESZERWRJFC-LUQLAFGOSA-M
XLogP7.30
TPSA269.76 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.31
LogP ≤ 57.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate with MolForge

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Related Compounds

[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 90657280
[(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 90658154
[(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70699102
[(2S,3R)-3-hydroxy-2-[[(2S)-2-hydroxyhexacosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 56951732
[(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
[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 25246093
[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679165
[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
CID 132524079
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 53356738
[(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789039
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789035
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70699101

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
The IUPAC name of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 90658277) is [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.
What is the SMILES notation for [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
The canonical SMILES for [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
The InChIKey is BUJDESZERWRJFC-LUQLAFGOSA-M. The full InChI is InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-1/t39-,40+,41+,42-,43-,44?,45-,46+,47+,48+,49?/m0/s1.
What are the key properties of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?
[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 969.31 g/mol, XLogP of 7.30, 45 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 90658277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).