[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C132H222N4O12 — CID 170015304

IUPAC[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC
InChIInChI=1S/C132H222N4O12/c1-10-16-22-28-31-34-37-40-43-46-49-52-55-64-73-82-94-106-130(140)146-124(100-88-25-19-13-4)103-91-79-70-61-58-67-76-85-97-121-143-127(137)109-112-133(7)115-118-136(119-116-134(8)113-110-128(138)144-122-98-86-77-68-59-62-71-80-92-104-125(101-89-26-20-14-5)147-131(141)107-95-83-74-65-56-53-50-47-44-41-38-35-32-29-23-17-11-2)120-117-135(9)114-111-129(139)145-123-99-87-78-69-60-63-72-81-93-105-126(102-90-27-21-15-6)148-132(142)108-96-84-75-66-57-54-51-48-45-42-39-36-33-30-24-18-12-3/h16-18,22-24,31-36,40-45,49-54,64-66,73-75,79-81,91-93,124-126H,10-15,19-21,25-30,37-39,46-48,55-63,67-72,76-78,82-90,94-123H2,1-9H3/b22-16-,23-17-,24-18-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-,73-64-,74-65-,75-66-,91-79-,92-80-,93-81-
InChIKeyZINSJEHUXKPSMP-BYLGDOKGSA-N
MW2057.24 g/mol
LogP35.33
Rot. Bonds108

About [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 170015304) has the molecular formula C132H222N4O12 and a molecular weight of 2057.24 g/mol. Its IUPAC name is [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID170015304
Molecular FormulaC132H222N4O12
Molecular Weight2057.24 g/mol
Exact Mass2055.69
IUPAC Name[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC
InChIInChI=1S/C132H222N4O12/c1-10-16-22-28-31-34-37-40-43-46-49-52-55-64-73-82-94-106-130(140)146-124(100-88-25-19-13-4)103-91-79-70-61-58-67-76-85-97-121-143-127(137)109-112-133(7)115-118-136(119-116-134(8)113-110-128(138)144-122-98-86-77-68-59-62-71-80-92-104-125(101-89-26-20-14-5)147-131(141)107-95-83-74-65-56-53-50-47-44-41-38-35-32-29-23-17-11-2)120-117-135(9)114-111-129(139)145-123-99-87-78-69-60-63-72-81-93-105-126(102-90-27-21-15-6)148-132(142)108-96-84-75-66-57-54-51-48-45-42-39-36-33-30-24-18-12-3/h16-18,22-24,31-36,40-45,49-54,64-66,73-75,79-81,91-93,124-126H,10-15,19-21,25-30,37-39,46-48,55-63,67-72,76-78,82-90,94-123H2,1-9H3/b22-16-,23-17-,24-18-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-,73-64-,74-65-,75-66-,91-79-,92-80-,93-81-
InChIKeyZINSJEHUXKPSMP-BYLGDOKGSA-N
XLogP35.33
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds108
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002057.24
LogP ≤ 535.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-18-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015545
[(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015543
[(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015622
[(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 170015623
[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate
CID 170016031
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
bis[(Z)-hept-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-hex-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-non-2-enyl] (2Z,5Z,11Z,14Z)-9-[4-(dimethylamino)butanoyloxy]heptadeca-2,5,11,14-tetraenedioate;bis[(Z)-pent-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;diheptyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;dioctyl 10-[4-(dimethylamino)butanoyloxy]nonadecanedioate
CID 161351590
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
CID 164814215
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 170015304) is [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCC.
What is the InChIKey of [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is ZINSJEHUXKPSMP-BYLGDOKGSA-N. The full InChI is InChI=1S/C132H222N4O12/c1-10-16-22-28-31-34-37-40-43-46-49-52-55-64-73-82-94-106-130(140)146-124(100-88-25-19-13-4)103-91-79-70-61-58-67-76-85-97-121-143-127(137)109-112-133(7)115-118-136(119-116-134(8)113-110-128(138)144-122-98-86-77-68-59-62-71-80-92-104-125(101-89-26-20-14-5)147-131(141)107-95-83-74-65-56-53-50-47-44-41-38-35-32-29-23-17-11-2)120-117-135(9)114-111-129(139)145-123-99-87-78-69-60-63-72-81-93-105-126(102-90-27-21-15-6)148-132(142)108-96-84-75-66-57-54-51-48-45-42-39-36-33-30-24-18-12-3/h16-18,22-24,31-36,40-45,49-54,64-66,73-75,79-81,91-93,124-126H,10-15,19-21,25-30,37-39,46-48,55-63,67-72,76-78,82-90,94-123H2,1-9H3/b22-16-,23-17-,24-18-,34-31-,35-32-,36-33-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-,73-64-,74-65-,75-66-,91-79-,92-80-,93-81-.
What are the key properties of [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 2057.24 g/mol, XLogP of 35.33, 108 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 170015304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).