2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol

C60H116O7S — CID 175093605

IUPAC2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(C(=O)S)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C57H108O4S.C3H8O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-53(58)52-57(56(61)62,54(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;4-1-3(6)2-5/h4-52H2,1-3H3,(H,61,62);3-6H,1-2H2
InChIKeyOLVKEIGGSFYRHA-UHFFFAOYSA-N
MW981.65 g/mol
LogP17.64
Rot. Bonds55

About 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol

2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol (PubChem CID 175093605) has the molecular formula C60H116O7S and a molecular weight of 981.65 g/mol. Its IUPAC name is 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol
PubChem CID175093605
Molecular FormulaC60H116O7S
Molecular Weight981.65 g/mol
Exact Mass980.84
IUPAC Name2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(C(=O)S)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C57H108O4S.C3H8O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-53(58)52-57(56(61)62,54(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;4-1-3(6)2-5/h4-52H2,1-3H3,(H,61,62);3-6H,1-2H2
InChIKeyOLVKEIGGSFYRHA-UHFFFAOYSA-N
XLogP17.64
TPSA128.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds55
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.65
LogP ≤ 517.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroxyhexacosan-4-one;hydrate
CID 141328016
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751
tris(hexadecanoic acid);tris(propane-1,2,3-triol)
CID 175853786

Frequently Asked Questions

What is the IUPAC name of 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol?
The IUPAC name of 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol (CID 175093605) is 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol.
What is the SMILES notation for 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol?
The canonical SMILES for 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCC(=O)CC(C(=O)S)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.OCC(O)CO.
What is the InChIKey of 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol?
The InChIKey is OLVKEIGGSFYRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H108O4S.C3H8O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-53(58)52-57(56(61)62,54(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;4-1-3(6)2-5/h4-52H2,1-3H3,(H,61,62);3-6H,1-2H2.
What are the key properties of 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol?
2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol has a molecular weight of 981.65 g/mol, XLogP of 17.64, 55 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(octadecanoyl)-4-oxohenicosanethioic S-acid;propane-1,2,3-triol is sourced from PubChem (CID 175093605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).