sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate

C21H19Cl2NaO4 — CID 45275478

IUPACsodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
SMILESO=C([O-])CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C21H20Cl2O4.Na/c22-19-14-13-16(15-20(19)23)7-5-10-17(24)8-3-1-2-4-9-18(25)11-6-12-21(26)27;/h1-3,8,13-15,17-18,24-25H,6,10-12H2,(H,26,27);/q;+1/p-1/b2-1+,8-3+;/t17-,18+;/m0./s1
InChIKeyBLMYWQNAMQWDFL-YLPFTPGHSA-M
MW429.28 g/mol
LogP-0.50
Rot. Bonds7

About sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate

sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate (PubChem CID 45275478) has the molecular formula C21H19Cl2NaO4 and a molecular weight of 429.28 g/mol. Its IUPAC name is sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Namesodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
PubChem CID45275478
Molecular FormulaC21H19Cl2NaO4
Molecular Weight429.28 g/mol
Exact Mass428.06
IUPAC Namesodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
SMILESO=C([O-])CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C21H20Cl2O4.Na/c22-19-14-13-16(15-20(19)23)7-5-10-17(24)8-3-1-2-4-9-18(25)11-6-12-21(26)27;/h1-3,8,13-15,17-18,24-25H,6,10-12H2,(H,26,27);/q;+1/p-1/b2-1+,8-3+;/t17-,18+;/m0./s1
InChIKeyBLMYWQNAMQWDFL-YLPFTPGHSA-M
XLogP-0.50
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate (CID 45275478) is sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate is O=C([O-])CCC[C@H](O)C#C/C=C/C=C/[C@H](O)CC#Cc1ccc(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The InChIKey is BLMYWQNAMQWDFL-YLPFTPGHSA-M. The full InChI is InChI=1S/C21H20Cl2O4.Na/c22-19-14-13-16(15-20(19)23)7-5-10-17(24)8-3-1-2-4-9-18(25)11-6-12-21(26)27;/h1-3,8,13-15,17-18,24-25H,6,10-12H2,(H,26,27);/q;+1/p-1/b2-1+,8-3+;/t17-,18+;/m0./s1.
What are the key properties of sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate has a molecular weight of 429.28 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S,8E,10E,12R)-15-(3,4-dichlorophenyl)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 45275478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).