2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)

C48H116O37 — CID 173018959

IUPAC2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCC(O)C(O)(O)C(O)(O)C(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C18H36O7.10C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(22,23)18(24,25)16(20)21;10*4-1-3(6)2-5/h15,19,22-25H,2-14H2,1H3,(H,20,21);10*3-6H,1-2H2
InChIKeyZWPFJWSIMXDKJM-UHFFFAOYSA-N
MW1285.42 g/mol
LogP-14.80
Rot. Bonds36

About 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)

2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol) (PubChem CID 173018959) has the molecular formula C48H116O37 and a molecular weight of 1285.42 g/mol. Its IUPAC name is 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol).

Molecular Properties

Compound Name2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)
PubChem CID173018959
Molecular FormulaC48H116O37
Molecular Weight1285.42 g/mol
Exact Mass1284.72
IUPAC Name2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCC(O)C(O)(O)C(O)(O)C(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C18H36O7.10C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(22,23)18(24,25)16(20)21;10*4-1-3(6)2-5/h15,19,22-25H,2-14H2,1H3,(H,20,21);10*3-6H,1-2H2
InChIKeyZWPFJWSIMXDKJM-UHFFFAOYSA-N
XLogP-14.80
TPSA745.35 Ų
H-Bond Donors36
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.42
LogP ≤ 5-14.80
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol) with MolForge

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Launch Full Analysis

Related Compounds

carbonic acid;octane-1,2-diol
CID 87196944
ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
CID 170434549
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
acetic acid;octane-1,2-diol
CID 71443933
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
CID 88633395
tricosane-1,2-diol
CID 42607324
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)?
The IUPAC name of 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol) (CID 173018959) is 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol).
What is the SMILES notation for 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)?
The canonical SMILES for 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol) is CCCCCCCCCCCCCCC(O)C(O)(O)C(O)(O)C(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)?
The InChIKey is ZWPFJWSIMXDKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O7.10C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(22,23)18(24,25)16(20)21;10*4-1-3(6)2-5/h15,19,22-25H,2-14H2,1H3,(H,20,21);10*3-6H,1-2H2.
What are the key properties of 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)?
2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol) has a molecular weight of 1285.42 g/mol, XLogP of -14.80, 36 rotatable bonds, 36 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol) is sourced from PubChem (CID 173018959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).