17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid

C39H72N4O11S2 — CID 162681393

IUPAC17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid
SMILESC=C(O)CCCCCCCCCCCCCCC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)S)C(=O)O
InChIInChI=1S/C39H72N4O11S2/c1-32(44)16-12-10-8-6-4-2-3-5-7-9-11-13-17-33(38(48)49)19-20-35(45)41-22-24-51-26-29-54-31-37(47)42-23-25-52-27-28-53-30-36(46)40-21-15-14-18-34(43-56)39(50)55/h33-34,43-44,56H,1-31H2,(H,40,46)(H,41,45)(H,42,47)(H,48,49)(H,50,55)
InChIKeyVJRWIAYXZUNWPM-UHFFFAOYSA-N
MW837.16 g/mol
LogP4.85
Rot. Bonds42

About 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid

17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid (PubChem CID 162681393) has the molecular formula C39H72N4O11S2 and a molecular weight of 837.16 g/mol. Its IUPAC name is 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid.

Molecular Properties

Compound Name17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid
PubChem CID162681393
Molecular FormulaC39H72N4O11S2
Molecular Weight837.16 g/mol
Exact Mass836.46
IUPAC Name17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid
SMILESC=C(O)CCCCCCCCCCCCCCC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)S)C(=O)O
InChIInChI=1S/C39H72N4O11S2/c1-32(44)16-12-10-8-6-4-2-3-5-7-9-11-13-17-33(38(48)49)19-20-35(45)41-22-24-51-26-29-54-31-37(47)42-23-25-52-27-28-53-30-36(46)40-21-15-14-18-34(43-56)39(50)55/h33-34,43-44,56H,1-31H2,(H,40,46)(H,41,45)(H,42,47)(H,48,49)(H,50,55)
InChIKeyVJRWIAYXZUNWPM-UHFFFAOYSA-N
XLogP4.85
TPSA210.85 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.16
LogP ≤ 54.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid 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

16-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 162681395
ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid
CID 168992297
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145132764
(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid
CID 89122189
2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 89122195
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 177209274
(2R)-2-[6-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
CID 159697900
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
CID 160997132
CID 160997132
5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol
CID 144733371

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid?
The IUPAC name of 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid (CID 162681393) is 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid.
What is the SMILES notation for 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid?
The canonical SMILES for 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid is C=C(O)CCCCCCCCCCCCCCC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NS)C(=O)S)C(=O)O.
What is the InChIKey of 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid?
The InChIKey is VJRWIAYXZUNWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N4O11S2/c1-32(44)16-12-10-8-6-4-2-3-5-7-9-11-13-17-33(38(48)49)19-20-35(45)41-22-24-51-26-29-54-31-37(47)42-23-25-52-27-28-53-30-36(46)40-21-15-14-18-34(43-56)39(50)55/h33-34,43-44,56H,1-31H2,(H,40,46)(H,41,45)(H,42,47)(H,48,49)(H,50,55).
What are the key properties of 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid?
17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid has a molecular weight of 837.16 g/mol, XLogP of 4.85, 42 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]octadec-17-enoic acid is sourced from PubChem (CID 162681393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).