6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

C29H35NO9 — CID 91183972

IUPAC6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cccc3ccccc23)c1O)C(=O)OCCO
InChIInChI=1S/C29H35NO9/c1-4-38-28(36)20(14-17(2)27(34)35)15-21(29(37)39-13-12-31)16-23-18(3)25(32)30(26(23)33)24-11-7-9-19-8-5-6-10-22(19)24/h5-11,17,20-21,31-33H,4,12-16H2,1-3H3,(H,34,35)
InChIKeyBZYNGHWABMIVDQ-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.72
Rot. Bonds13

About 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91183972) has the molecular formula C29H35NO9 and a molecular weight of 541.60 g/mol. Its IUPAC name is 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
PubChem CID91183972
Molecular FormulaC29H35NO9
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cccc3ccccc23)c1O)C(=O)OCCO
InChIInChI=1S/C29H35NO9/c1-4-38-28(36)20(14-17(2)27(34)35)15-21(29(37)39-13-12-31)16-23-18(3)25(32)30(26(23)33)24-11-7-9-19-8-5-6-10-22(19)24/h5-11,17,20-21,31-33H,4,12-16H2,1-3H3,(H,34,35)
InChIKeyBZYNGHWABMIVDQ-UHFFFAOYSA-N
XLogP3.72
TPSA155.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The IUPAC name of 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91183972) is 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.
What is the SMILES notation for 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The canonical SMILES for 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cccc3ccccc23)c1O)C(=O)OCCO.
What is the InChIKey of 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The InChIKey is BZYNGHWABMIVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO9/c1-4-38-28(36)20(14-17(2)27(34)35)15-21(29(37)39-13-12-31)16-23-18(3)25(32)30(26(23)33)24-11-7-9-19-8-5-6-10-22(19)24/h5-11,17,20-21,31-33H,4,12-16H2,1-3H3,(H,34,35).
What are the key properties of 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 541.60 g/mol, XLogP of 3.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91183972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).