[(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate

C47H91NO9 — CID 23643935

IUPAC[(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h40-41,44-47,51-53H,3-39,48H2,1-2H3/t40-,41-,44-,45+,46-,47+/m1/s1
InChIKeyBZZSCXPOEAFLES-NUTCYAROSA-N
MW814.24 g/mol
LogP10.53
Rot. Bonds41

About [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate

[(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate (PubChem CID 23643935) has the molecular formula C47H91NO9 and a molecular weight of 814.24 g/mol. Its IUPAC name is [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
PubChem CID23643935
Molecular FormulaC47H91NO9
Molecular Weight814.24 g/mol
Exact Mass813.67
IUPAC Name[(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h40-41,44-47,51-53H,3-39,48H2,1-2H3/t40-,41-,44-,45+,46-,47+/m1/s1
InChIKeyBZZSCXPOEAFLES-NUTCYAROSA-N
XLogP10.53
TPSA157.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.24
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate (CID 23643935) is [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
The InChIKey is BZZSCXPOEAFLES-NUTCYAROSA-N. The full InChI is InChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h40-41,44-47,51-53H,3-39,48H2,1-2H3/t40-,41-,44-,45+,46-,47+/m1/s1.
What are the key properties of [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate?
[(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 814.24 g/mol, XLogP of 10.53, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 23643935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).