(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

C40H59N2O6+ — CID 162842362

IUPAC(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
SMILESCCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)C[C@@H](CC2=C[CH+]N=C2)C[C@H]1Cc1ccc(-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)/p+1/t30-,32-,34-,36-,38+,40+/m0/s1
InChIKeyLHAACXAPMBNBEM-CULLEAAMSA-O
MW663.92 g/mol
LogP8.15
Rot. Bonds23

About (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

(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 (PubChem CID 162842362) has the molecular formula C40H59N2O6+ and a molecular weight of 663.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162842362
Molecular FormulaC40H59N2O6+
Molecular Weight663.92 g/mol
Exact Mass663.44
IUPAC Name(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
SMILESCCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)C[C@@H](CC2=C[CH+]N=C2)C[C@H]1Cc1ccc(-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)/p+1/t30-,32-,34-,36-,38+,40+/m0/s1
InChIKeyLHAACXAPMBNBEM-CULLEAAMSA-O
XLogP8.15
TPSA146.37 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 58.15
H-Bond Donors ≤ 56
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'}

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(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
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
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,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 162794114
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)C[C@@H](CC2=C[CH+]N=C2)C[C@H]1Cc1ccc(-c2cccc(O)c2)[nH]1.
What is the InChIKey of (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?
The InChIKey is LHAACXAPMBNBEM-CULLEAAMSA-O. 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)/p+1/t30-,32-,34-,36-,38+,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 663.92 g/mol, XLogP of 8.15, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162842362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).