7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid

C29H51NO8S — CID 123295966

IUPAC7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
SMILESCC(C)(C)CC(C)(C)CCC=CC(CC(C)(C)CC(C)(C)CC(=O)O)c1cc(O)n(CCOS(=O)(=O)O)c1O
InChIInChI=1S/C29H51NO8S/c1-26(2,3)19-27(4,5)13-11-10-12-21(17-28(6,7)20-29(8,9)18-24(32)33)22-16-23(31)30(25(22)34)14-15-38-39(35,36)37/h10,12,16,21,31,34H,11,13-15,17-20H2,1-9H3,(H,32,33)(H,35,36,37)
InChIKeyZJLNAGGRIOYUAU-UHFFFAOYSA-N
MW573.79 g/mol
LogP6.91
Rot. Bonds16

About 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid

7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid (PubChem CID 123295966) has the molecular formula C29H51NO8S and a molecular weight of 573.79 g/mol. Its IUPAC name is 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid.

Molecular Properties

Compound Name7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
PubChem CID123295966
Molecular FormulaC29H51NO8S
Molecular Weight573.79 g/mol
Exact Mass573.33
IUPAC Name7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
SMILESCC(C)(C)CC(C)(C)CCC=CC(CC(C)(C)CC(C)(C)CC(=O)O)c1cc(O)n(CCOS(=O)(=O)O)c1O
InChIInChI=1S/C29H51NO8S/c1-26(2,3)19-27(4,5)13-11-10-12-21(17-28(6,7)20-29(8,9)18-24(32)33)22-16-23(31)30(25(22)34)14-15-38-39(35,36)37/h10,12,16,21,31,34H,11,13-15,17-20H2,1-9H3,(H,32,33)(H,35,36,37)
InChIKeyZJLNAGGRIOYUAU-UHFFFAOYSA-N
XLogP6.91
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
6-[(2,5-Dihydroxypyrrol-1-yl)methyl]-7-methyl-6-phenyloctanoic acid
CID 53974028
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54195405
6-(2,5-Dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
CID 54221992
2-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54326629
16-(2,5-Dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 54510757
1-[3-(Dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol
CID 90782781
1-(2-Hydroxyethyl)-3-octadecylpyrrole-2,5-diol
CID 91159100
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550
2-[Methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate
CID 91389928
1-(2-Hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol
CID 91407881

Frequently Asked Questions

What is the IUPAC name of 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
The IUPAC name of 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid (CID 123295966) is 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid.
What is the SMILES notation for 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
The canonical SMILES for 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid is CC(C)(C)CC(C)(C)CCC=CC(CC(C)(C)CC(C)(C)CC(=O)O)c1cc(O)n(CCOS(=O)(=O)O)c1O.
What is the InChIKey of 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
The InChIKey is ZJLNAGGRIOYUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO8S/c1-26(2,3)19-27(4,5)13-11-10-12-21(17-28(6,7)20-29(8,9)18-24(32)33)22-16-23(31)30(25(22)34)14-15-38-39(35,36)37/h10,12,16,21,31,34H,11,13-15,17-20H2,1-9H3,(H,32,33)(H,35,36,37).
What are the key properties of 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid?
7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid has a molecular weight of 573.79 g/mol, XLogP of 6.91, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,5-dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid is sourced from PubChem (CID 123295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).