sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate

C27H36NNaO6 — CID 54704131

IUPACsodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCC1=C(O)C(C/C(C)=C\CCC(C)/C=C/C=C(\C)CCCC2=CC(=O)N(CC(=O)[O-])C2)OC1=O.[Na+]
InChIInChI=1S/C27H37NO6.Na/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31;/h5,8-9,12,15,18,23,32H,6-7,10-11,13-14,16-17H2,1-4H3,(H,30,31);/q;+1/p-1/b8-5+,19-9+,20-12-;
InChIKeyRQTYYCGHNHOGFV-RBAXGQKDSA-M
MW493.58 g/mol
LogP0.69
Rot. Bonds13

About sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate

sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate (PubChem CID 54704131) has the molecular formula C27H36NNaO6 and a molecular weight of 493.58 g/mol. Its IUPAC name is sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate
PubChem CID54704131
Molecular FormulaC27H36NNaO6
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Namesodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCC1=C(O)C(C/C(C)=C\CCC(C)/C=C/C=C(\C)CCCC2=CC(=O)N(CC(=O)[O-])C2)OC1=O.[Na+]
InChIInChI=1S/C27H37NO6.Na/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31;/h5,8-9,12,15,18,23,32H,6-7,10-11,13-14,16-17H2,1-4H3,(H,30,31);/q;+1/p-1/b8-5+,19-9+,20-12-;
InChIKeyRQTYYCGHNHOGFV-RBAXGQKDSA-M
XLogP0.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate?
The IUPAC name of sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate (CID 54704131) is sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate?
The canonical SMILES for sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate is CC1=C(O)C(C/C(C)=C\CCC(C)/C=C/C=C(\C)CCCC2=CC(=O)N(CC(=O)[O-])C2)OC1=O.[Na+].
What is the InChIKey of sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate?
The InChIKey is RQTYYCGHNHOGFV-RBAXGQKDSA-M. The full InChI is InChI=1S/C27H37NO6.Na/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31;/h5,8-9,12,15,18,23,32H,6-7,10-11,13-14,16-17H2,1-4H3,(H,30,31);/q;+1/p-1/b8-5+,19-9+,20-12-;.
What are the key properties of sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate?
sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate has a molecular weight of 493.58 g/mol, XLogP of 0.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[(4E,6E,11Z)-13-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)-4,8,12-trimethyltrideca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 54704131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).