(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

C34H56N2O5 — CID 162861062

IUPAC(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
SMILESCCCCCCC[C@H](O)CCCCCCC(C(=O)O)[C@H](O)CC[C@@]1(O)C[C@@H](Cc2cc[nH]c2)C[C@H]1Cc1ccc[nH]1
InChIInChI=1S/C34H56N2O5/c1-2-3-4-5-8-13-30(37)14-9-6-7-10-15-31(33(39)40)32(38)16-18-34(41)24-27(21-26-17-20-35-25-26)22-28(34)23-29-12-11-19-36-29/h11-12,17,19-20,25,27-28,30-32,35-38,41H,2-10,13-16,18,21-24H2,1H3,(H,39,40)/t27-,28-,30-,31?,32+,34+/m0/s1
InChIKeyDXMJFWLJDNGHKA-HAIHNWMCSA-N
MW572.83 g/mol
LogP6.79
Rot. Bonds22

About (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

(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 (PubChem CID 162861062) has the molecular formula C34H56N2O5 and a molecular weight of 572.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162861062
Molecular FormulaC34H56N2O5
Molecular Weight572.83 g/mol
Exact Mass572.42
IUPAC Name(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
SMILESCCCCCCC[C@H](O)CCCCCCC(C(=O)O)[C@H](O)CC[C@@]1(O)C[C@@H](Cc2cc[nH]c2)C[C@H]1Cc1ccc[nH]1
InChIInChI=1S/C34H56N2O5/c1-2-3-4-5-8-13-30(37)14-9-6-7-10-15-31(33(39)40)32(38)16-18-34(41)24-27(21-26-17-20-35-25-26)22-28(34)23-29-12-11-19-36-29/h11-12,17,19-20,25,27-28,30-32,35-38,41H,2-10,13-16,18,21-24H2,1H3,(H,39,40)/t27-,28-,30-,31?,32+,34+/m0/s1
InChIKeyDXMJFWLJDNGHKA-HAIHNWMCSA-N
XLogP6.79
TPSA129.57 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 56.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163009676
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162791856
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 163142633
(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
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162833704
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-[(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-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163048227
(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[(2R)-1-phenylpropan-2-yl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
CID 162837754
(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
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162791851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC[C@H](O)CCCCCCC(C(=O)O)[C@H](O)CC[C@@]1(O)C[C@@H](Cc2cc[nH]c2)C[C@H]1Cc1ccc[nH]1.
What is the InChIKey of (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?
The InChIKey is DXMJFWLJDNGHKA-HAIHNWMCSA-N. The full InChI is InChI=1S/C34H56N2O5/c1-2-3-4-5-8-13-30(37)14-9-6-7-10-15-31(33(39)40)32(38)16-18-34(41)24-27(21-26-17-20-35-25-26)22-28(34)23-29-12-11-19-36-29/h11-12,17,19-20,25,27-28,30-32,35-38,41H,2-10,13-16,18,21-24H2,1H3,(H,39,40)/t27-,28-,30-,31?,32+,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.83 g/mol, XLogP of 6.79, 22 rotatable bonds, 6 hydrogen bond donors, and 4 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-(1H-pyrrol-2-ylmethyl)-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 162861062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).