[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate

C126H241NO21S — CID 52931922

IUPAC[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC(CCCCCCC(=O)NCCS)C(CCCCCCCC)OC(=O)CCCCCCCC(OC(=O)CCCCCCCC(O)C(O)CCCCCCCC)C(CCCCCCCC)OC(=O)CCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCCC(O)C(O)CCCCCCCC
InChIInChI=1S/C126H241NO21S/c1-8-15-22-29-41-62-83-106(128)110(132)87-66-45-36-53-77-98-121(137)143-114(91-70-48-33-26-19-12-5)117(145-122(138)99-78-54-37-46-67-88-111(133)107(129)84-63-42-30-23-16-9-2)94-73-51-40-57-81-102-125(141)148-119(96-75-59-60-76-97-120(136)127-104-105-149)116(93-72-50-35-28-21-14-7)144-124(140)101-80-56-39-52-74-95-118(146-123(139)100-79-55-38-47-68-89-112(134)108(130)85-64-43-31-24-17-10-3)115(92-71-49-34-27-20-13-6)147-126(142)103-82-61-58-69-90-113(135)109(131)86-65-44-32-25-18-11-4/h106-119,128-135,149H,8-105H2,1-7H3,(H,127,136)
InChIKeyYUMJRFOXINRTEG-UHFFFAOYSA-N
MW2138.37 g/mol
LogP31.98
Rot. Bonds118

About [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate

[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate (PubChem CID 52931922) has the molecular formula C126H241NO21S and a molecular weight of 2138.37 g/mol. Its IUPAC name is [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
PubChem CID52931922
Molecular FormulaC126H241NO21S
Molecular Weight2138.37 g/mol
Exact Mass2136.75
IUPAC Name[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC(CCCCCCC(=O)NCCS)C(CCCCCCCC)OC(=O)CCCCCCCC(OC(=O)CCCCCCCC(O)C(O)CCCCCCCC)C(CCCCCCCC)OC(=O)CCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCCC(O)C(O)CCCCCCCC
InChIInChI=1S/C126H241NO21S/c1-8-15-22-29-41-62-83-106(128)110(132)87-66-45-36-53-77-98-121(137)143-114(91-70-48-33-26-19-12-5)117(145-122(138)99-78-54-37-46-67-88-111(133)107(129)84-63-42-30-23-16-9-2)94-73-51-40-57-81-102-125(141)148-119(96-75-59-60-76-97-120(136)127-104-105-149)116(93-72-50-35-28-21-14-7)144-124(140)101-80-56-39-52-74-95-118(146-123(139)100-79-55-38-47-68-89-112(134)108(130)85-64-43-31-24-17-10-3)115(92-71-49-34-27-20-13-6)147-126(142)103-82-61-58-69-90-113(135)109(131)86-65-44-32-25-18-11-4/h106-119,128-135,149H,8-105H2,1-7H3,(H,127,136)
InChIKeyYUMJRFOXINRTEG-UHFFFAOYSA-N
XLogP31.98
TPSA348.74 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds118
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002138.37
LogP ≤ 531.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate with MolForge

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

Launch Full Analysis

Related Compounds

15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
N-(2-sulfanylethyl)octanamide
CID 521749
2-[5-[7-hydroxy-18-[10-[[12-hydroxy-13-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadecanoyl]amino]decylamino]-18-oxooctadecan-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 163833432
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
CID 118032760
propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
CID 167643844
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236

Frequently Asked Questions

What is the IUPAC name of [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate?
The IUPAC name of [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate (CID 52931922) is [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate?
The canonical SMILES for [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate is CCCCCCCCC(O)C(O)CCCCCCCC(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC(CCCCCCC(=O)NCCS)C(CCCCCCCC)OC(=O)CCCCCCCC(OC(=O)CCCCCCCC(O)C(O)CCCCCCCC)C(CCCCCCCC)OC(=O)CCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCCC(O)C(O)CCCCCCCC.
What is the InChIKey of [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate?
The InChIKey is YUMJRFOXINRTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H241NO21S/c1-8-15-22-29-41-62-83-106(128)110(132)87-66-45-36-53-77-98-121(137)143-114(91-70-48-33-26-19-12-5)117(145-122(138)99-78-54-37-46-67-88-111(133)107(129)84-63-42-30-23-16-9-2)94-73-51-40-57-81-102-125(141)148-119(96-75-59-60-76-97-120(136)127-104-105-149)116(93-72-50-35-28-21-14-7)144-124(140)101-80-56-39-52-74-95-118(146-123(139)100-79-55-38-47-68-89-112(134)108(130)85-64-43-31-24-17-10-3)115(92-71-49-34-27-20-13-6)147-126(142)103-82-61-58-69-90-113(135)109(131)86-65-44-32-25-18-11-4/h106-119,128-135,149H,8-105H2,1-7H3,(H,127,136).
What are the key properties of [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate?
[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate has a molecular weight of 2138.37 g/mol, XLogP of 31.98, 118 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 52931922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).