[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C157H266O18 — CID 118314916

IUPAC[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1OC(OC2(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C2OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C1CC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C157H266O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141(158)137-142-143(138-166-145(159)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)169-156(154(172-150(164)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)152(142)170-148(162)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)175-157(140-168-147(161)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)155(173-151(165)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)153(171-149(163)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)144(174-157)139-167-146(160)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3/h18,26,42-48,50-56,66-72,74-80,142-144,152-156H,9-17,19-25,27-41,49,57-65,73,81-140H2,1-8H3/b26-18-,50-42-,51-43-,52-44-,53-45-,54-46-,55-47-,56-48-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,80-72-
InChIKeyORWYWSMNQZASGO-NTIZAXAPSA-N
MW2441.84 g/mol
LogP46.41
Rot. Bonds127

About [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 118314916) has the molecular formula C157H266O18 and a molecular weight of 2441.84 g/mol. Its IUPAC name is [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID118314916
Molecular FormulaC157H266O18
Molecular Weight2441.84 g/mol
Exact Mass2439.99
IUPAC Name[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1OC(OC2(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C2OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C1CC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C157H266O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141(158)137-142-143(138-166-145(159)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)169-156(154(172-150(164)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)152(142)170-148(162)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)175-157(140-168-147(161)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)155(173-151(165)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)153(171-149(163)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)144(174-157)139-167-146(160)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3/h18,26,42-48,50-56,66-72,74-80,142-144,152-156H,9-17,19-25,27-41,49,57-65,73,81-140H2,1-8H3/b26-18-,50-42-,51-43-,52-44-,53-45-,54-46-,55-47-,56-48-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,80-72-
InChIKeyORWYWSMNQZASGO-NTIZAXAPSA-N
XLogP46.41
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds127
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002441.84
LogP ≤ 546.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 118314916) is [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1OC(OC2(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C2OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C1CC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ORWYWSMNQZASGO-NTIZAXAPSA-N. The full InChI is InChI=1S/C157H266O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141(158)137-142-143(138-166-145(159)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)169-156(154(172-150(164)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)152(142)170-148(162)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)175-157(140-168-147(161)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)155(173-151(165)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)153(171-149(163)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)144(174-157)139-167-146(160)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3/h18,26,42-48,50-56,66-72,74-80,142-144,152-156H,9-17,19-25,27-41,49,57-65,73,81-140H2,1-8H3/b26-18-,50-42-,51-43-,52-44-,53-45-,54-46-,55-47-,56-48-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,80-72-.
What are the key properties of [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 2441.84 g/mol, XLogP of 46.41, 127 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-6-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-5-(2-oxononadecyl)oxan-2-yl]oxy-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-5-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 118314916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).