3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate

C38H60NO7- — CID 162791476

IUPAC3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate
SMILESCCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1Cc1ccc(-c2cc([O-])cc(CCCO)c2)[nH]1
InChIInChI=1S/C38H61NO7/c1-2-3-4-5-8-15-32(41)16-9-6-7-10-17-34(37(44)45)36(43)20-22-38(46)21-11-14-30(38)27-31-18-19-35(39-31)29-24-28(13-12-23-40)25-33(42)26-29/h18-19,24-26,30,32,34,36,39-43,46H,2-17,20-23,27H2,1H3,(H,44,45)/p-1/t30-,32-,34-,36+,38-/m0/s1
InChIKeyRBENXHWHZNELMB-IVTZECCXSA-M
MW642.90 g/mol
LogP6.66
Rot. Bonds24

About 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate

3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate (PubChem CID 162791476) has the molecular formula C38H60NO7- and a molecular weight of 642.90 g/mol. Its IUPAC name is 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate.

Molecular Properties

Compound Name3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate
PubChem CID162791476
Molecular FormulaC38H60NO7-
Molecular Weight642.90 g/mol
Exact Mass642.44
IUPAC Name3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate
SMILESCCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1Cc1ccc(-c2cc([O-])cc(CCCO)c2)[nH]1
InChIInChI=1S/C38H61NO7/c1-2-3-4-5-8-15-32(41)16-9-6-7-10-17-34(37(44)45)36(43)20-22-38(46)21-11-14-30(38)27-31-18-19-35(39-31)29-24-28(13-12-23-40)25-33(42)26-29/h18-19,24-26,30,32,34,36,39-43,46H,2-17,20-23,27H2,1H3,(H,44,45)/p-1/t30-,32-,34-,36+,38-/m0/s1
InChIKeyRBENXHWHZNELMB-IVTZECCXSA-M
XLogP6.66
TPSA157.07 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.90
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-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
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
CID 162791856
9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
CID 162791851
2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 163048227
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-[(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
(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
(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-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
CID 162791423
2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
CID 162893077

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate?
The IUPAC name of 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) is 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate.
What is the SMILES notation for 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate?
The canonical SMILES for 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate is CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1Cc1ccc(-c2cc([O-])cc(CCCO)c2)[nH]1.
What is the InChIKey of 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate?
The InChIKey is RBENXHWHZNELMB-IVTZECCXSA-M. The full InChI is InChI=1S/C38H61NO7/c1-2-3-4-5-8-15-32(41)16-9-6-7-10-17-34(37(44)45)36(43)20-22-38(46)21-11-14-30(38)27-31-18-19-35(39-31)29-24-28(13-12-23-40)25-33(42)26-29/h18-19,24-26,30,32,34,36,39-43,46H,2-17,20-23,27H2,1H3,(H,44,45)/p-1/t30-,32-,34-,36+,38-/m0/s1.
What are the key properties of 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate?
3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate has a molecular weight of 642.90 g/mol, XLogP of 6.66, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1S,2S)-2-[(3R,4S,11S)-4-carboxy-3,11-dihydroxyoctadecyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-(3-hydroxypropyl)phenolate is sourced from PubChem (CID 162791476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).