18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione

C54H104O6 — CID 87671910

IUPAC18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-5-8-11-14-17-20-23-26-29-30-33-36-39-42-45-48(4)51(57)53(59)54(60,50(56)47-44-41-38-35-32-28-25-22-19-16-13-10-7-3)52(58)49(55)46-43-40-37-34-31-27-24-21-18-15-12-9-6-2/h48,52-53,58-60H,5-47H2,1-4H3
InChIKeyZVPOYPGCESXFQK-UHFFFAOYSA-N
MW849.42 g/mol
LogP15.62
Rot. Bonds49

About 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione

18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione (PubChem CID 87671910) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione.

Molecular Properties

Compound Name18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione
PubChem CID87671910
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-5-8-11-14-17-20-23-26-29-30-33-36-39-42-45-48(4)51(57)53(59)54(60,50(56)47-44-41-38-35-32-28-25-22-19-16-13-10-7-3)52(58)49(55)46-43-40-37-34-31-27-24-21-18-15-12-9-6-2/h48,52-53,58-60H,5-47H2,1-4H3
InChIKeyZVPOYPGCESXFQK-UHFFFAOYSA-N
XLogP15.62
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 515.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione 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

15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(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
CID 88609250
2,4-dimethyldecan-3-one
CID 79298815
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
CID 138454213
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819

Frequently Asked Questions

What is the IUPAC name of 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione?
The IUPAC name of 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione (CID 87671910) is 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione.
What is the SMILES notation for 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione?
The canonical SMILES for 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione is CCCCCCCCCCCCCCCCC(C)C(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione?
The InChIKey is ZVPOYPGCESXFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104O6/c1-5-8-11-14-17-20-23-26-29-30-33-36-39-42-45-48(4)51(57)53(59)54(60,50(56)47-44-41-38-35-32-28-25-22-19-16-13-10-7-3)52(58)49(55)46-43-40-37-34-31-27-24-21-18-15-12-9-6-2/h48,52-53,58-60H,5-47H2,1-4H3.
What are the key properties of 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione?
18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione has a molecular weight of 849.42 g/mol, XLogP of 15.62, 49 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione is sourced from PubChem (CID 87671910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).