19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione

C54H104O6 — CID 88510865

IUPAC19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
SMILESCCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(55)52(58)54(60,51(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53(59)50(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52-53,58-60H,4-48H2,1-3H3
InChIKeyCCAAXFVPERXGQR-UHFFFAOYSA-N
MW849.42 g/mol
LogP15.76
Rot. Bonds50

About 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione

19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione (PubChem CID 88510865) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione.

Molecular Properties

Compound Name19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
PubChem CID88510865
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
SMILESCCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(55)52(58)54(60,51(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53(59)50(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52-53,58-60H,4-48H2,1-3H3
InChIKeyCCAAXFVPERXGQR-UHFFFAOYSA-N
XLogP15.76
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 515.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione with MolForge

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Related Compounds

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CID 170434122
18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione
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(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
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7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
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CID 103456168
[(2R,3S,4S,5R)-1,3,4,5,6-pentahydroxy-5-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527916
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548

Frequently Asked Questions

What is the IUPAC name of 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione?
The IUPAC name of 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione (CID 88510865) is 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione.
What is the SMILES notation for 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione?
The canonical SMILES for 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione is CCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione?
The InChIKey is CCAAXFVPERXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(55)52(58)54(60,51(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53(59)50(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52-53,58-60H,4-48H2,1-3H3.
What are the key properties of 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione?
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione has a molecular weight of 849.42 g/mol, XLogP of 15.76, 50 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione is sourced from PubChem (CID 88510865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).