16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione

C48H92O6 — CID 87535938

IUPAC16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
SMILESCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44(50)47(53,43-49)48(54,45(51)41-38-35-32-29-26-23-20-17-14-11-8-5-2)46(52)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49,53-54H,4-43H2,1-3H3
InChIKeyHWZUZPYVZMMTJI-UHFFFAOYSA-N
MW765.26 g/mol
LogP13.42
Rot. Bonds44

About 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione

16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione (PubChem CID 87535938) has the molecular formula C48H92O6 and a molecular weight of 765.26 g/mol. Its IUPAC name is 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione.

Molecular Properties

Compound Name16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
PubChem CID87535938
Molecular FormulaC48H92O6
Molecular Weight765.26 g/mol
Exact Mass764.69
IUPAC Name16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
SMILESCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44(50)47(53,43-49)48(54,45(51)41-38-35-32-29-26-23-20-17-14-11-8-5-2)46(52)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49,53-54H,4-43H2,1-3H3
InChIKeyHWZUZPYVZMMTJI-UHFFFAOYSA-N
XLogP13.42
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 513.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-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

8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione
CID 91471129
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
CID 174454763
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 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione?
The IUPAC name of 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione (CID 87535938) is 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione.
What is the SMILES notation for 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione?
The canonical SMILES for 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione is CCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione?
The InChIKey is HWZUZPYVZMMTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-44(50)47(53,43-49)48(54,45(51)41-38-35-32-29-26-23-20-17-14-11-8-5-2)46(52)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49,53-54H,4-43H2,1-3H3.
What are the key properties of 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione?
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione has a molecular weight of 765.26 g/mol, XLogP of 13.42, 44 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione is sourced from PubChem (CID 87535938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).