[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate

C57H83NO9 — CID 58220190

IUPAC[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate
SMILESCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](COC1OC(COC(C)=O)C(C)C(C)C1C)NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C57H83NO9/c1-6-7-8-9-10-11-12-13-14-15-18-30-39-51(65-55(61)48-35-26-21-27-36-48)54(67-56(62)49-37-28-22-29-38-49)50(41-64-57-45(4)43(2)44(3)52(66-57)42-63-46(5)59)58-53(60)40-31-19-16-17-23-32-47-33-24-20-25-34-47/h20-22,24-29,33-38,43-45,50-52,54,57H,6-19,23,30-32,39-42H2,1-5H3,(H,58,60)/t43?,44?,45?,50-,51+,52?,54-,57?/m0/s1
InChIKeyPBCKRPOJDHNHPC-RKLSPGBESA-N
MW926.29 g/mol
LogP12.81
Rot. Bonds33

About [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate

[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate (PubChem CID 58220190) has the molecular formula C57H83NO9 and a molecular weight of 926.29 g/mol. Its IUPAC name is [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate
PubChem CID58220190
Molecular FormulaC57H83NO9
Molecular Weight926.29 g/mol
Exact Mass925.61
IUPAC Name[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate
SMILESCCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](COC1OC(COC(C)=O)C(C)C(C)C1C)NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C57H83NO9/c1-6-7-8-9-10-11-12-13-14-15-18-30-39-51(65-55(61)48-35-26-21-27-36-48)54(67-56(62)49-37-28-22-29-38-49)50(41-64-57-45(4)43(2)44(3)52(66-57)42-63-46(5)59)58-53(60)40-31-19-16-17-23-32-47-33-24-20-25-34-47/h20-22,24-29,33-38,43-45,50-52,54,57H,6-19,23,30-32,39-42H2,1-5H3,(H,58,60)/t43?,44?,45?,50-,51+,52?,54-,57?/m0/s1
InChIKeyPBCKRPOJDHNHPC-RKLSPGBESA-N
XLogP12.81
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.29
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonadecan-4-yl] benzoate
CID 10441575
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
CID 25134762
N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
CID 153423637
N-[(2S,3S,4R)-1-[(2S,4S,5S)-6-(fluoromethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-[4-(4-fluorophenoxy)phenyl]undecanamide
CID 121277631
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2S,3R)-2-(hexanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56614473
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
CID 25134807
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609
[(E,2S,3R)-2-(hexadecanoylamino)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10581508
benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid
CID 162013866
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate
CID 101215248
11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
CID 70927626

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate?
The IUPAC name of [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate (CID 58220190) is [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate?
The canonical SMILES for [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate is CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](COC1OC(COC(C)=O)C(C)C(C)C1C)NC(=O)CCCCCCCc1ccccc1.
What is the InChIKey of [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate?
The InChIKey is PBCKRPOJDHNHPC-RKLSPGBESA-N. The full InChI is InChI=1S/C57H83NO9/c1-6-7-8-9-10-11-12-13-14-15-18-30-39-51(65-55(61)48-35-26-21-27-36-48)54(67-56(62)49-37-28-22-29-38-49)50(41-64-57-45(4)43(2)44(3)52(66-57)42-63-46(5)59)58-53(60)40-31-19-16-17-23-32-47-33-24-20-25-34-47/h20-22,24-29,33-38,43-45,50-52,54,57H,6-19,23,30-32,39-42H2,1-5H3,(H,58,60)/t43?,44?,45?,50-,51+,52?,54-,57?/m0/s1.
What are the key properties of [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate?
[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate has a molecular weight of 926.29 g/mol, XLogP of 12.81, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate is sourced from PubChem (CID 58220190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).