[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate

C69H116N2O14 — CID 20682570

IUPAC[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)Nc1ccc(C)c(NC(=O)OC/C(O)=C/O)c1)OC(=O)CCCCCCC/C=C/CC(O)CCCCCC
InChIInChI=1S/C69H116N2O14/c1-5-8-11-32-41-59(73)43-34-26-20-14-17-23-29-38-47-65(76)81-55-63(84-67(78)49-40-31-25-18-15-21-27-35-44-60(74)42-33-12-9-6-2)56-82-66(77)48-39-30-24-19-16-22-28-37-46-62(45-36-13-10-7-3)85-69(80)70-58-51-50-57(4)64(52-58)71-68(79)83-54-61(75)53-72/h26-28,34-35,37,50-53,59-60,62-63,72-75H,5-25,29-33,36,38-49,54-56H2,1-4H3,(H,70,80)(H,71,79)/b34-26+,35-27+,37-28+,61-53-
InChIKeyCCBPHWKQXFXHGU-HJNJERTFSA-N
MW1197.69 g/mol
LogP18.08
Rot. Bonds55

About [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate

[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate (PubChem CID 20682570) has the molecular formula C69H116N2O14 and a molecular weight of 1197.69 g/mol. Its IUPAC name is [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
PubChem CID20682570
Molecular FormulaC69H116N2O14
Molecular Weight1197.69 g/mol
Exact Mass1196.84
IUPAC Name[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)Nc1ccc(C)c(NC(=O)OC/C(O)=C/O)c1)OC(=O)CCCCCCC/C=C/CC(O)CCCCCC
InChIInChI=1S/C69H116N2O14/c1-5-8-11-32-41-59(73)43-34-26-20-14-17-23-29-38-47-65(76)81-55-63(84-67(78)49-40-31-25-18-15-21-27-35-44-60(74)42-33-12-9-6-2)56-82-66(77)48-39-30-24-19-16-22-28-37-46-62(45-36-13-10-7-3)85-69(80)70-58-51-50-57(4)64(52-58)71-68(79)83-54-61(75)53-72/h26-28,34-35,37,50-53,59-60,62-63,72-75H,5-25,29-33,36,38-49,54-56H2,1-4H3,(H,70,80)(H,71,79)/b34-26+,35-27+,37-28+,61-53-
InChIKeyCCBPHWKQXFXHGU-HJNJERTFSA-N
XLogP18.08
TPSA236.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.69
LogP ≤ 518.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
CID 59048115
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[1-nonanoyloxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] tridecanoate
CID 164507188
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
CID 165295122
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165182773
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] nonadecanoate
CID 56938826

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate (CID 20682570) is [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate is CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)OC(=O)Nc1ccc(C)c(NC(=O)OC/C(O)=C/O)c1)OC(=O)CCCCCCC/C=C/CC(O)CCCCCC.
What is the InChIKey of [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
The InChIKey is CCBPHWKQXFXHGU-HJNJERTFSA-N. The full InChI is InChI=1S/C69H116N2O14/c1-5-8-11-32-41-59(73)43-34-26-20-14-17-23-29-38-47-65(76)81-55-63(84-67(78)49-40-31-25-18-15-21-27-35-44-60(74)42-33-12-9-6-2)56-82-66(77)48-39-30-24-19-16-22-28-37-46-62(45-36-13-10-7-3)85-69(80)70-58-51-50-57(4)64(52-58)71-68(79)83-54-61(75)53-72/h26-28,34-35,37,50-53,59-60,62-63,72-75H,5-25,29-33,36,38-49,54-56H2,1-4H3,(H,70,80)(H,71,79)/b34-26+,35-27+,37-28+,61-53-.
What are the key properties of [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate?
[3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate has a molecular weight of 1197.69 g/mol, XLogP of 18.08, 55 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-12-[[3-[[(Z)-2,3-dihydroxyprop-2-enoxy]carbonylamino]-4-methylphenyl]carbamoyloxy]octadec-9-enoyl]oxy-2-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 20682570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).