(5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C25H39NO7S — CID 10255291

IUPAC(5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)O)S(=O)CC(N[11C](C)=O)C(=O)O
InChIInChI=1S/C25H39NO7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)34(33)19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+,34?/m0/s1/i20-1
InChIKeyJXSUYFUFVPJAOR-FOIZGNIBSA-N
MW496.65 g/mol
LogP3.50
Rot. Bonds19

About (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 10255291) has the molecular formula C25H39NO7S and a molecular weight of 496.65 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
PubChem CID10255291
Molecular FormulaC25H39NO7S
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)O)S(=O)CC(N[11C](C)=O)C(=O)O
InChIInChI=1S/C25H39NO7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)34(33)19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+,34?/m0/s1/i20-1
InChIKeyJXSUYFUFVPJAOR-FOIZGNIBSA-N
XLogP3.50
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid
CID 97304118
13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
CID 78410471
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162883108
(5R,6S,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88752432
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 10255291) is (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.
What is the SMILES notation for (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The canonical SMILES for (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)O)S(=O)CC(N[11C](C)=O)C(=O)O.
What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The InChIKey is JXSUYFUFVPJAOR-FOIZGNIBSA-N. The full InChI is InChI=1S/C25H39NO7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)34(33)19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+,34?/m0/s1/i20-1.
What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
(5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 496.65 g/mol, XLogP of 3.50, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 10255291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).