(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid

C23H32F2O5 — CID 126625965

IUPAC(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid
SMILESC[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@@H](O)CCC(O)C#Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H32F2O5/c1-16(6-4-2-3-5-7-23(29)30)22(28)15-19(27)12-11-18(26)10-8-17-9-13-20(24)21(25)14-17/h9,13-14,16,18-19,22,26-28H,2-7,11-12,15H2,1H3,(H,29,30)/t16-,18?,19-,22-/m0/s1
InChIKeyGVOKFBANOUYRKT-RJUGYJNNSA-N
MW426.50 g/mol
LogP3.63
Rot. Bonds13

About (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid

(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid (PubChem CID 126625965) has the molecular formula C23H32F2O5 and a molecular weight of 426.50 g/mol. Its IUPAC name is (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid.

Molecular Properties

Compound Name(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid
PubChem CID126625965
Molecular FormulaC23H32F2O5
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid
SMILESC[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@@H](O)CCC(O)C#Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H32F2O5/c1-16(6-4-2-3-5-7-23(29)30)22(28)15-19(27)12-11-18(26)10-8-17-9-13-20(24)21(25)14-17/h9,13-14,16,18-19,22,26-28H,2-7,11-12,15H2,1H3,(H,29,30)/t16-,18?,19-,22-/m0/s1
InChIKeyGVOKFBANOUYRKT-RJUGYJNNSA-N
XLogP3.63
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,8S,9S)-16-(3,5-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-11-en-15-ynoic acid
CID 163642657
1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
5-(3,4-difluorophenyl)-6-methylheptanoic acid
CID 112512690
15-hydroxyheptadecanoic acid
CID 14454507
27-hydroxynonacosanoic acid
CID 169277027
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
9,11-dihydroxyoctadecanoic acid
CID 71369214
9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
CID 156692952
19-methylheptatriacontanedioic acid
CID 141009772
benzoic acid;16-methylheptadecanoic acid
CID 70376477
azane;12-hydroxyoctadecanoic acid
CID 173370006
18,21-dihydroxytriacontanoic acid
CID 169277047

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid?
The IUPAC name of (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid (CID 126625965) is (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid.
What is the SMILES notation for (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid?
The canonical SMILES for (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid is C[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@@H](O)CCC(O)C#Cc1ccc(F)c(F)c1.
What is the InChIKey of (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid?
The InChIKey is GVOKFBANOUYRKT-RJUGYJNNSA-N. The full InChI is InChI=1S/C23H32F2O5/c1-16(6-4-2-3-5-7-23(29)30)22(28)15-19(27)12-11-18(26)10-8-17-9-13-20(24)21(25)14-17/h9,13-14,16,18-19,22,26-28H,2-7,11-12,15H2,1H3,(H,29,30)/t16-,18?,19-,22-/m0/s1.
What are the key properties of (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid?
(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid has a molecular weight of 426.50 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid is sourced from PubChem (CID 126625965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).