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

C29H51NO6 — CID 162833704

IUPAC9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1C(O)c1ccc[nH]1
InChIInChI=1S/C29H51NO6/c1-2-3-4-5-8-13-22(31)14-9-6-7-10-15-23(28(34)35)26(32)18-20-29(36)19-11-16-24(29)27(33)25-17-12-21-30-25/h12,17,21-24,26-27,30-33,36H,2-11,13-16,18-20H2,1H3,(H,34,35)
InChIKeyXZWHKWJHBCWREQ-UHFFFAOYSA-N
MW509.73 g/mol
LogP5.48
Rot. Bonds20

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

9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid (PubChem CID 162833704) has the molecular formula C29H51NO6 and a molecular weight of 509.73 g/mol. Its IUPAC name is 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid.

Molecular Properties

Compound Name9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
PubChem CID162833704
Molecular FormulaC29H51NO6
Molecular Weight509.73 g/mol
Exact Mass509.37
IUPAC Name9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1C(O)c1ccc[nH]1
InChIInChI=1S/C29H51NO6/c1-2-3-4-5-8-13-22(31)14-9-6-7-10-15-23(28(34)35)26(32)18-20-29(36)19-11-16-24(29)27(33)25-17-12-21-30-25/h12,17,21-24,26-27,30-33,36H,2-11,13-16,18-20H2,1H3,(H,34,35)
InChIKeyXZWHKWJHBCWREQ-UHFFFAOYSA-N
XLogP5.48
TPSA134.01 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162791856
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-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
(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-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163009676
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
1-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
(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
2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 162791423

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid?
The IUPAC name of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid (CID 162833704) is 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid.
What is the SMILES notation for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid?
The canonical SMILES for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1C(O)c1ccc[nH]1.
What is the InChIKey of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid?
The InChIKey is XZWHKWJHBCWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO6/c1-2-3-4-5-8-13-22(31)14-9-6-7-10-15-23(28(34)35)26(32)18-20-29(36)19-11-16-24(29)27(33)25-17-12-21-30-25/h12,17,21-24,26-27,30-33,36H,2-11,13-16,18-20H2,1H3,(H,34,35).
What are the key properties of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid?
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid has a molecular weight of 509.73 g/mol, XLogP of 5.48, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 162833704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).