2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate

C26H43NO6 — CID 123252881

IUPAC2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate
SMILESCCCCCC(C=CC=CCCCCCCCC(=O)OCCO)c1cc(O)n(CCO)c1O
InChIInChI=1S/C26H43NO6/c1-2-3-11-14-22(23-21-24(30)27(17-18-28)26(23)32)15-12-9-7-5-4-6-8-10-13-16-25(31)33-20-19-29/h7,9,12,15,21-22,28-30,32H,2-6,8,10-11,13-14,16-20H2,1H3
InChIKeyMHEWUBLLQMDLQZ-UHFFFAOYSA-N
MW465.63 g/mol
LogP4.93
Rot. Bonds19

About 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate

2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate (PubChem CID 123252881) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate
PubChem CID123252881
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate
SMILESCCCCCC(C=CC=CCCCCCCCC(=O)OCCO)c1cc(O)n(CCO)c1O
InChIInChI=1S/C26H43NO6/c1-2-3-11-14-22(23-21-24(30)27(17-18-28)26(23)32)15-12-9-7-5-4-6-8-10-13-16-25(31)33-20-19-29/h7,9,12,15,21-22,28-30,32H,2-6,8,10-11,13-14,16-20H2,1H3
InChIKeyMHEWUBLLQMDLQZ-UHFFFAOYSA-N
XLogP4.93
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate?
The IUPAC name of 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate (CID 123252881) is 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate.
What is the SMILES notation for 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate?
The canonical SMILES for 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate is CCCCCC(C=CC=CCCCCCCCC(=O)OCCO)c1cc(O)n(CCO)c1O.
What is the InChIKey of 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate?
The InChIKey is MHEWUBLLQMDLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO6/c1-2-3-11-14-22(23-21-24(30)27(17-18-28)26(23)32)15-12-9-7-5-4-6-8-10-13-16-25(31)33-20-19-29/h7,9,12,15,21-22,28-30,32H,2-6,8,10-11,13-14,16-20H2,1H3.
What are the key properties of 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate?
2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate has a molecular weight of 465.63 g/mol, XLogP of 4.93, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate is sourced from PubChem (CID 123252881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).