(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

C40H63NO12 — CID 162892527

IUPAC(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESC[C@@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C40H63NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30-32,36-38,40,42,44-46,48-50H,2-18,23-25H2,1H3,(H,41,51)/t26-,30+,31-,32+,36+,37-,38+,40+/m0/s1
InChIKeyWYXNNILAWDOXOQ-AJBAARAESA-N
MW749.94 g/mol
LogP3.83
Rot. Bonds26

About (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (PubChem CID 162892527) has the molecular formula C40H63NO12 and a molecular weight of 749.94 g/mol. Its IUPAC name is (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
PubChem CID162892527
Molecular FormulaC40H63NO12
Molecular Weight749.94 g/mol
Exact Mass749.44
IUPAC Name(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESC[C@@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C40H63NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30-32,36-38,40,42,44-46,48-50H,2-18,23-25H2,1H3,(H,41,51)/t26-,30+,31-,32+,36+,37-,38+,40+/m0/s1
InChIKeyWYXNNILAWDOXOQ-AJBAARAESA-N
XLogP3.83
TPSA223.31 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 53.83
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
CID 163055661
(3E,5R)-3-[(2S)-1-hydroxy-2-methyl-18-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecylidene]-1,5-dimethylpyrrolidine-2,4-dione
CID 162816720
11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
CID 70927626
(2R,3R,27R,28R)-2,28-diamino-3-hydroxy-27-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-12-one
CID 24763569
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
CID 25134807
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]oxane-3,4,5-triol
CID 24814098
(2R,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102318033
N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
CID 57004280

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The IUPAC name of (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (CID 162892527) is (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is C[C@@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The InChIKey is WYXNNILAWDOXOQ-AJBAARAESA-N. The full InChI is InChI=1S/C40H63NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30-32,36-38,40,42,44-46,48-50H,2-18,23-25H2,1H3,(H,41,51)/t26-,30+,31-,32+,36+,37-,38+,40+/m0/s1.
What are the key properties of (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione has a molecular weight of 749.94 g/mol, XLogP of 3.83, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 162892527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).