(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid

C34H59NO5 — CID 163131431

IUPAC(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid
SMILESCCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@@H](C2(C3=CCN=C3)CCCCC2)C1
InChIInChI=1S/C34H59NO5/c1-2-3-4-5-9-14-29(36)15-10-6-7-11-16-30(32(38)39)31(37)18-23-33(40)22-17-27(25-33)34(20-12-8-13-21-34)28-19-24-35-26-28/h19,26-27,29-31,36-37,40H,2-18,20-25H2,1H3,(H,38,39)/t27-,29+,30+,31-,33-/m1/s1
InChIKeyGHIAIWCJLSELKE-FLHDZCCQSA-N
MW561.85 g/mol
LogP7.38
Rot. Bonds20

About (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid

(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid (PubChem CID 163131431) has the molecular formula C34H59NO5 and a molecular weight of 561.85 g/mol. Its IUPAC name is (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid.

Molecular Properties

Compound Name(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid
PubChem CID163131431
Molecular FormulaC34H59NO5
Molecular Weight561.85 g/mol
Exact Mass561.44
IUPAC Name(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid
SMILESCCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@@H](C2(C3=CCN=C3)CCCCC2)C1
InChIInChI=1S/C34H59NO5/c1-2-3-4-5-9-14-29(36)15-10-6-7-11-16-30(32(38)39)31(37)18-23-33(40)22-17-27(25-33)34(20-12-8-13-21-34)28-19-24-35-26-28/h19,26-27,29-31,36-37,40H,2-18,20-25H2,1H3,(H,38,39)/t27-,29+,30+,31-,33-/m1/s1
InChIKeyGHIAIWCJLSELKE-FLHDZCCQSA-N
XLogP7.38
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.85
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid with MolForge

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Related Compounds

2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 162791423
2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163146962
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162833704
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162791856
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163048227
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162791851
(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
(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
2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163009676
(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

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid?
The IUPAC name of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid (CID 163131431) is (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid.
What is the SMILES notation for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid?
The canonical SMILES for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid is CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@@H](C2(C3=CCN=C3)CCCCC2)C1.
What is the InChIKey of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid?
The InChIKey is GHIAIWCJLSELKE-FLHDZCCQSA-N. The full InChI is InChI=1S/C34H59NO5/c1-2-3-4-5-9-14-29(36)15-10-6-7-11-16-30(32(38)39)31(37)18-23-33(40)22-17-27(25-33)34(20-12-8-13-21-34)28-19-24-35-26-28/h19,26-27,29-31,36-37,40H,2-18,20-25H2,1H3,(H,38,39)/t27-,29+,30+,31-,33-/m1/s1.
What are the key properties of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid?
(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid has a molecular weight of 561.85 g/mol, XLogP of 7.38, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,3R)-1-hydroxy-3-[1-(2H-pyrrol-4-yl)cyclohexyl]cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 163131431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).