17,18,19-trihydroxynonatriacontan-16-one

C39H78O4 — CID 174215944

IUPAC17,18,19-trihydroxynonatriacontan-16-one
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-37(41)39(43)38(42)36(40)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-39,41-43H,3-35H2,1-2H3
InChIKeyLDNTUXCEOHSSKZ-UHFFFAOYSA-N
MW611.05 g/mol
LogP11.55
Rot. Bonds36

About 17,18,19-trihydroxynonatriacontan-16-one

17,18,19-trihydroxynonatriacontan-16-one (PubChem CID 174215944) has the molecular formula C39H78O4 and a molecular weight of 611.05 g/mol. Its IUPAC name is 17,18,19-trihydroxynonatriacontan-16-one.

Molecular Properties

Compound Name17,18,19-trihydroxynonatriacontan-16-one
PubChem CID174215944
Molecular FormulaC39H78O4
Molecular Weight611.05 g/mol
Exact Mass610.59
IUPAC Name17,18,19-trihydroxynonatriacontan-16-one
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-37(41)39(43)38(42)36(40)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-39,41-43H,3-35H2,1-2H3
InChIKeyLDNTUXCEOHSSKZ-UHFFFAOYSA-N
XLogP11.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 511.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17,18,19-trihydroxynonatriacontan-16-one?
The IUPAC name of 17,18,19-trihydroxynonatriacontan-16-one (CID 174215944) is 17,18,19-trihydroxynonatriacontan-16-one.
What is the SMILES notation for 17,18,19-trihydroxynonatriacontan-16-one?
The canonical SMILES for 17,18,19-trihydroxynonatriacontan-16-one is CCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17,18,19-trihydroxynonatriacontan-16-one?
The InChIKey is LDNTUXCEOHSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-37(41)39(43)38(42)36(40)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-39,41-43H,3-35H2,1-2H3.
What are the key properties of 17,18,19-trihydroxynonatriacontan-16-one?
17,18,19-trihydroxynonatriacontan-16-one has a molecular weight of 611.05 g/mol, XLogP of 11.55, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,19-trihydroxynonatriacontan-16-one is sourced from PubChem (CID 174215944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).