(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide

C21H35NO5S — CID 11742489

IUPAC(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide
SMILESCCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C21H35NO5S/c1-3-4-5-6-7-10-14-19(23)15-11-8-9-12-16-20(24)17-13-18-21(25)22-28(2,26)27/h7-12,15-16,19-20,23-24H,3-6,13-14,17-18H2,1-2H3,(H,22,25)/b9-8+,10-7-,15-11+,16-12-/t19-,20-/m1/s1
InChIKeyJLWHZIREWSKXQT-YUYWXVMBSA-N
MW413.58 g/mol
LogP3.15
Rot. Bonds15

About (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide (PubChem CID 11742489) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide.

Molecular Properties

Compound Name(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide
PubChem CID11742489
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide
SMILESCCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C21H35NO5S/c1-3-4-5-6-7-10-14-19(23)15-11-8-9-12-16-20(24)17-13-18-21(25)22-28(2,26)27/h7-12,15-16,19-20,23-24H,3-6,13-14,17-18H2,1-2H3,(H,22,25)/b9-8+,10-7-,15-11+,16-12-/t19-,20-/m1/s1
InChIKeyJLWHZIREWSKXQT-YUYWXVMBSA-N
XLogP3.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 53.15
H-Bond Donors ≤ 53
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'}

Analyze (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide
CID 35024613
(5S,10E,12R,14Z)-N-(3-aminopropyl)-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
CID 88680058
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(5Z,9Z,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenal
CID 146338237
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003996
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003580
diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
CID 10926959
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(5S,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid
CID 102066671
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157007530
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid
CID 6449839

Frequently Asked Questions

What is the IUPAC name of (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide?
The IUPAC name of (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide (CID 11742489) is (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide.
What is the SMILES notation for (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide?
The canonical SMILES for (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)NS(C)(=O)=O.
What is the InChIKey of (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide?
The InChIKey is JLWHZIREWSKXQT-YUYWXVMBSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-3-4-5-6-7-10-14-19(23)15-11-8-9-12-16-20(24)17-13-18-21(25)22-28(2,26)27/h7-12,15-16,19-20,23-24H,3-6,13-14,17-18H2,1-2H3,(H,22,25)/b9-8+,10-7-,15-11+,16-12-/t19-,20-/m1/s1.
What are the key properties of (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide?
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide has a molecular weight of 413.58 g/mol, XLogP of 3.15, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N-methylsulfonylicosa-6,8,10,14-tetraenamide is sourced from PubChem (CID 11742489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).