9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid

C29H51NO5 — CID 162791856

IUPAC9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc[nH]1
InChIInChI=1S/C29H51NO5/c1-2-3-4-5-8-15-25(31)16-9-6-7-10-17-26(28(33)34)27(32)18-20-29(35)19-11-13-23(29)22-24-14-12-21-30-24/h12,14,21,23,25-27,30-32,35H,2-11,13,15-20,22H2,1H3,(H,33,34)
InChIKeyVKYYAZSREGCIRM-UHFFFAOYSA-N
MW493.73 g/mol
LogP5.99
Rot. Bonds20

About 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid

9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid (PubChem CID 162791856) has the molecular formula C29H51NO5 and a molecular weight of 493.73 g/mol. Its IUPAC name is 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid.

Molecular Properties

Compound Name9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
PubChem CID162791856
Molecular FormulaC29H51NO5
Molecular Weight493.73 g/mol
Exact Mass493.38
IUPAC Name9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc[nH]1
InChIInChI=1S/C29H51NO5/c1-2-3-4-5-8-15-25(31)16-9-6-7-10-17-26(28(33)34)27(32)18-20-29(35)19-11-13-23(29)22-24-14-12-21-30-24/h12,14,21,23,25-27,30-32,35H,2-11,13,15-20,22H2,1H3,(H,33,34)
InChIKeyVKYYAZSREGCIRM-UHFFFAOYSA-N
XLogP5.99
TPSA113.78 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162833704
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-[(1R,2S,4R)-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162861062
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)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162924482
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?
The IUPAC name of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid (CID 162791856) is 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid.
What is the SMILES notation for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?
The canonical SMILES for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc[nH]1.
What is the InChIKey of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?
The InChIKey is VKYYAZSREGCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO5/c1-2-3-4-5-8-15-25(31)16-9-6-7-10-17-26(28(33)34)27(32)18-20-29(35)19-11-13-23(29)22-24-14-12-21-30-24/h12,14,21,23,25-27,30-32,35H,2-11,13,15-20,22H2,1H3,(H,33,34).
What are the key properties of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid has a molecular weight of 493.73 g/mol, XLogP of 5.99, 20 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 162791856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).