[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate

C57H87NO14 — CID 56637686

IUPAC[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@]1(C)O[C@H](COC(=O)O)[C@H](OC(=O)O)[C@H](O)[C@H]1OC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H87NO14/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-47(69-53(61)44-36-30-28-31-37-44)46(58-49(59)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)42-68-57(3)52(71-54(62)45-38-32-29-33-39-45)50(60)51(70-56(65)66)48(72-57)43-67-55(63)64/h28-34,36-40,46-48,50-52,60H,4-27,35,41-43H2,1-3H3,(H,58,59)(H,63,64)(H,65,66)/t46-,47+,48+,50-,51-,52+,57-/m0/s1
InChIKeyCAZRCDQFNUOGMS-VLSBHUHCSA-N
MW1010.32 g/mol
LogP12.91
Rot. Bonds39

About [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate (PubChem CID 56637686) has the molecular formula C57H87NO14 and a molecular weight of 1010.32 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate
PubChem CID56637686
Molecular FormulaC57H87NO14
Molecular Weight1010.32 g/mol
Exact Mass1009.61
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@]1(C)O[C@H](COC(=O)O)[C@H](OC(=O)O)[C@H](O)[C@H]1OC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H87NO14/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-47(69-53(61)44-36-30-28-31-37-44)46(58-49(59)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)42-68-57(3)52(71-54(62)45-38-32-29-33-39-45)50(60)51(70-56(65)66)48(72-57)43-67-55(63)64/h28-34,36-40,46-48,50-52,60H,4-27,35,41-43H2,1-3H3,(H,58,59)(H,63,64)(H,65,66)/t46-,47+,48+,50-,51-,52+,57-/m0/s1
InChIKeyCAZRCDQFNUOGMS-VLSBHUHCSA-N
XLogP12.91
TPSA213.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.32
LogP ≤ 512.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 56628263
[(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 10557489
[(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
[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229
[(E,2S,3R)-1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 22876208
[1-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 54565247
[(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
[(2R,3R,4R,5S,6R)-3-benzoyloxy-2-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-6-(2,2-dimethylpropanoyloxymethyl)-5-sulfooxyoxan-4-yl] benzoate
CID 10772644
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56629851
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 22876206
[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
[(2S,3R)-1-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxy-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 154176765

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate (CID 56637686) is [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@]1(C)O[C@H](COC(=O)O)[C@H](OC(=O)O)[C@H](O)[C@H]1OC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate?
The InChIKey is CAZRCDQFNUOGMS-VLSBHUHCSA-N. The full InChI is InChI=1S/C57H87NO14/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-40-47(69-53(61)44-36-30-28-31-37-44)46(58-49(59)41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)42-68-57(3)52(71-54(62)45-38-32-29-33-39-45)50(60)51(70-56(65)66)48(72-57)43-67-55(63)64/h28-34,36-40,46-48,50-52,60H,4-27,35,41-43H2,1-3H3,(H,58,59)(H,63,64)(H,65,66)/t46-,47+,48+,50-,51-,52+,57-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate has a molecular weight of 1010.32 g/mol, XLogP of 12.91, 39 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-carboxyoxy-6-(carboxyoxymethyl)-4-hydroxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 56637686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).