[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C57H109NO10 — CID 91151391

IUPAC[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@H]1OC(OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C57H109NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(59)58-46-50-54(62)55(63)56(64)57(68-50)66-48-49(67-53(61)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-65-52(60)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50,54-57,62-64H,4-48H2,1-3H3,(H,58,59)/t49-,50-,54-,55+,56-,57?/m1/s1
InChIKeyFQQGDOIXTUYSNI-MHBVUSBYSA-N
MW968.50 g/mol
LogP13.83
Rot. Bonds50

About [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 91151391) has the molecular formula C57H109NO10 and a molecular weight of 968.50 g/mol. Its IUPAC name is [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID91151391
Molecular FormulaC57H109NO10
Molecular Weight968.50 g/mol
Exact Mass967.81
IUPAC Name[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@H]1OC(OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C57H109NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(59)58-46-50-54(62)55(63)56(64)57(68-50)66-48-49(67-53(61)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-65-52(60)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50,54-57,62-64H,4-48H2,1-3H3,(H,58,59)/t49-,50-,54-,55+,56-,57?/m1/s1
InChIKeyFQQGDOIXTUYSNI-MHBVUSBYSA-N
XLogP13.83
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.50
LogP ≤ 513.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate
CID 102456603
[(2S)-3-[(2S,3R,4S,5R,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 71578834
[(2S)-3-[(2S,3S,4S,5S,6R)-6-[(dodecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-dodecanoyloxypropyl] dodecanoate
CID 72723392
[3-[6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 72765110
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 91151391) is [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)NC[C@H]1OC(OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is FQQGDOIXTUYSNI-MHBVUSBYSA-N. The full InChI is InChI=1S/C57H109NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(59)58-46-50-54(62)55(63)56(64)57(68-50)66-48-49(67-53(61)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-65-52(60)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50,54-57,62-64H,4-48H2,1-3H3,(H,58,59)/t49-,50-,54-,55+,56-,57?/m1/s1.
What are the key properties of [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 968.50 g/mol, XLogP of 13.83, 50 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(3R,4S,5S,6R)-6-[(hexadecanoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 91151391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).