[6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate

C157H268O18 — CID 123323051

IUPAC[6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)CC1C(OC(=O)CCCCCCCC=CCCCCCCCC)C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC1(COC(=O)CCCCCCCC=CCC=CCCCCC)OC1OC(COC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCC=CCC=CCCCCC)C(OC(=O)CCCCCCCC=CCC=CCC=CCC)C1OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C157H268O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141(158)137-142-152(170-148(162)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)144(139-167-146(160)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)174-157(142,140-168-147(161)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)175-156-155(173-151(165)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)154(172-150(164)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)153(171-149(163)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)143(169-156)138-166-145(159)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2/h17,23,25,31,41,43-44,46-47,49,51-52,54-55,65,67-73,75-80,142-144,152-156H,9-16,18-22,24,26-30,32-40,42,45,48,50,53,56-64,66,74,81-140H2,1-8H3
InChIKeyWYJOMHBFOVEJFL-UHFFFAOYSA-N
MW2443.85 g/mol
LogP46.63
Rot. Bonds128

About [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate

[6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate (PubChem CID 123323051) has the molecular formula C157H268O18 and a molecular weight of 2443.85 g/mol. Its IUPAC name is [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate.

Molecular Properties

Compound Name[6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate
PubChem CID123323051
Molecular FormulaC157H268O18
Molecular Weight2443.85 g/mol
Exact Mass2442.01
IUPAC Name[6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)CC1C(OC(=O)CCCCCCCC=CCCCCCCCC)C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC1(COC(=O)CCCCCCCC=CCC=CCCCCC)OC1OC(COC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCC=CCC=CCCCCC)C(OC(=O)CCCCCCCC=CCC=CCC=CCC)C1OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C157H268O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141(158)137-142-152(170-148(162)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)144(139-167-146(160)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)174-157(142,140-168-147(161)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)175-156-155(173-151(165)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)154(172-150(164)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)153(171-149(163)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)143(169-156)138-166-145(159)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2/h17,23,25,31,41,43-44,46-47,49,51-52,54-55,65,67-73,75-80,142-144,152-156H,9-16,18-22,24,26-30,32-40,42,45,48,50,53,56-64,66,74,81-140H2,1-8H3
InChIKeyWYJOMHBFOVEJFL-UHFFFAOYSA-N
XLogP46.63
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds128
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002443.85
LogP ≤ 546.63
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 [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate
CID 54435996
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
CID 75124253
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130467963
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 130467990
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 67587968
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660

Frequently Asked Questions

What is the IUPAC name of [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate?
The IUPAC name of [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate (CID 123323051) is [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate.
What is the SMILES notation for [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate?
The canonical SMILES for [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate is CCC=CCC=CCC=CCCCCCCCC(=O)CC1C(OC(=O)CCCCCCCC=CCCCCCCCC)C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC1(COC(=O)CCCCCCCC=CCC=CCCCCC)OC1OC(COC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCC=CCC=CCCCCC)C(OC(=O)CCCCCCCC=CCC=CCC=CCC)C1OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate?
The InChIKey is WYJOMHBFOVEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C157H268O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141(158)137-142-152(170-148(162)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)144(139-167-146(160)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)174-157(142,140-168-147(161)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)175-156-155(173-151(165)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)154(172-150(164)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)153(171-149(163)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)143(169-156)138-166-145(159)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2/h17,23,25,31,41,43-44,46-47,49,51-52,54-55,65,67-73,75-80,142-144,152-156H,9-16,18-22,24,26-30,32-40,42,45,48,50,53,56-64,66,74,81-140H2,1-8H3.
What are the key properties of [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate?
[6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate has a molecular weight of 2443.85 g/mol, XLogP of 46.63, 128 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,5-bis(octadeca-9,12-dienoyloxymethyl)-4-octadec-9-enoyloxy-3-(2-oxononadeca-10,13,16-trienyl)oxolan-2-yl]oxy-3-octadeca-9,12-dienoyloxy-4-octadeca-9,12,15-trienoyloxy-5-octadec-9-enoyloxyoxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 123323051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).