2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

C29H51NO6 — CID 163009676

IUPAC2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(Cc2cc[nH]c2)CC1O
InChIInChI=1S/C29H51NO6/c1-2-3-4-5-8-11-24(31)12-9-6-7-10-13-25(28(34)35)26(32)14-16-29(36)20-23(19-27(29)33)18-22-15-17-30-21-22/h15,17,21,23-27,30-33,36H,2-14,16,18-20H2,1H3,(H,34,35)
InChIKeyCBCNSDYSCMCZPA-UHFFFAOYSA-N
MW509.73 g/mol
LogP4.96
Rot. Bonds20

About 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (PubChem CID 163009676) has the molecular formula C29H51NO6 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
PubChem CID163009676
Molecular FormulaC29H51NO6
Molecular Weight509.73 g/mol
Exact Mass509.37
IUPAC Name2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
SMILESCCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(Cc2cc[nH]c2)CC1O
InChIInChI=1S/C29H51NO6/c1-2-3-4-5-8-11-24(31)12-9-6-7-10-13-25(28(34)35)26(32)14-16-29(36)20-23(19-27(29)33)18-22-15-17-30-21-22/h15,17,21,23-27,30-33,36H,2-14,16,18-20H2,1H3,(H,34,35)
InChIKeyCBCNSDYSCMCZPA-UHFFFAOYSA-N
XLogP4.96
TPSA134.01 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 54.96
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

(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
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162791856
2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 163152756
2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 162791423
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[hydroxy(1H-pyrrol-2-yl)methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162833704
(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-[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-[(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
2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 162791847

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?
The IUPAC name of 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (CID 163009676) is 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.
What is the SMILES notation for 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?
The canonical SMILES for 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(Cc2cc[nH]c2)CC1O.
What is the InChIKey of 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?
The InChIKey is CBCNSDYSCMCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO6/c1-2-3-4-5-8-11-24(31)12-9-6-7-10-13-25(28(34)35)26(32)14-16-29(36)20-23(19-27(29)33)18-22-15-17-30-21-22/h15,17,21,23-27,30-33,36H,2-14,16,18-20H2,1H3,(H,34,35).
What are the key properties of 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?
2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid has a molecular weight of 509.73 g/mol, XLogP of 4.96, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,2-dihydroxy-4-(1H-pyrrol-3-ylmethyl)cyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is sourced from PubChem (CID 163009676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).