3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate

C40H58N2O6 — CID 162842359

IUPAC3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(CC2=C[CH+]N=C2)CC1Cc1ccc(-c2cccc([O-])c2)[nH]1
InChIInChI=1S/C40H58N2O6/c1-2-3-4-5-8-13-34(43)14-9-6-7-10-16-36(39(46)47)38(45)19-21-40(48)27-30(23-29-20-22-41-28-29)24-32(40)26-33-17-18-37(42-33)31-12-11-15-35(44)25-31/h11-12,15,17-18,20,22,25,28,30,32,34,36,38,42-43,45,48H,2-10,13-14,16,19,21,23-24,26-27H2,1H3,(H-,44,46,47)
InChIKeyLHAACXAPMBNBEM-UHFFFAOYSA-N
MW662.91 g/mol
LogP7.52
Rot. Bonds23

About 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate

3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate (PubChem CID 162842359) has the molecular formula C40H58N2O6 and a molecular weight of 662.91 g/mol. Its IUPAC name is 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate.

Molecular Properties

Compound Name3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate
PubChem CID162842359
Molecular FormulaC40H58N2O6
Molecular Weight662.91 g/mol
Exact Mass662.43
IUPAC Name3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(CC2=C[CH+]N=C2)CC1Cc1ccc(-c2cccc([O-])c2)[nH]1
InChIInChI=1S/C40H58N2O6/c1-2-3-4-5-8-13-34(43)14-9-6-7-10-16-36(39(46)47)38(45)19-21-40(48)27-30(23-29-20-22-41-28-29)24-32(40)26-33-17-18-37(42-33)31-12-11-15-35(44)25-31/h11-12,15,17-18,20,22,25,28,30,32,34,36,38,42-43,45,48H,2-10,13-14,16,19,21,23-24,26-27H2,1H3,(H-,44,46,47)
InChIKeyLHAACXAPMBNBEM-UHFFFAOYSA-N
XLogP7.52
TPSA149.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S,4R)-1-hydroxy-2-[[5-(3-hydroxyphenyl)-1H-pyrrol-2-yl]methyl]-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162842362
3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate
CID 162791476
(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S,4R)-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162861062
(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162791854
(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-hydroxyethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162792042
2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 162893077
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162791856
2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163009676
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(5-benzyl-1H-pyrrol-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 162794110
2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 162819532
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163143500
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[5-[(3,5-dimethylphenyl)methyl]-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163126023

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate?
The IUPAC name of 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate (CID 162842359) is 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate.
What is the SMILES notation for 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate?
The canonical SMILES for 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(CC2=C[CH+]N=C2)CC1Cc1ccc(-c2cccc([O-])c2)[nH]1.
What is the InChIKey of 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate?
The InChIKey is LHAACXAPMBNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O6/c1-2-3-4-5-8-13-34(43)14-9-6-7-10-16-36(39(46)47)38(45)19-21-40(48)27-30(23-29-20-22-41-28-29)24-32(40)26-33-17-18-37(42-33)31-12-11-15-35(44)25-31/h11-12,15,17-18,20,22,25,28,30,32,34,36,38,42-43,45,48H,2-10,13-14,16,19,21,23-24,26-27H2,1H3,(H-,44,46,47).
What are the key properties of 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate?
3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate has a molecular weight of 662.91 g/mol, XLogP of 7.52, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(4-carboxy-3,11-dihydroxyoctadecyl)-2-hydroxy-4-(2H-pyrrol-2-ylium-4-ylmethyl)cyclopentyl]methyl]-1H-pyrrol-2-yl]phenolate is sourced from PubChem (CID 162842359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).