(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

C31H55NO9 — CID 162816720

IUPAC(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
SMILESC[C@@H]1C(=O)/C(=C(\O)[C@@H](C)CCCCCCCCCCCCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1C
InChIInChI=1S/C31H55NO9/c1-21(25(34)24-26(35)22(2)32(3)30(24)39)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-40-31-29(38)28(37)27(36)23(20-33)41-31/h21-23,27-29,31,33-34,36-38H,4-20H2,1-3H3/b25-24+/t21-,22+,23+,27+,28-,29-,31+/m0/s1
InChIKeyCAZGEEOKPVVGSL-QCDIZPIKSA-N
MW585.78 g/mol
LogP3.53
Rot. Bonds20

About (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

(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 (PubChem CID 162816720) has the molecular formula C31H55NO9 and a molecular weight of 585.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162816720
Molecular FormulaC31H55NO9
Molecular Weight585.78 g/mol
Exact Mass585.39
IUPAC Name(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
SMILESC[C@@H]1C(=O)/C(=C(\O)[C@@H](C)CCCCCCCCCCCCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1C
InChIInChI=1S/C31H55NO9/c1-21(25(34)24-26(35)22(2)32(3)30(24)39)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-40-31-29(38)28(37)27(36)23(20-33)41-31/h21-23,27-29,31,33-34,36-38H,4-20H2,1-3H3/b25-24+/t21-,22+,23+,27+,28-,29-,31+/m0/s1
InChIKeyCAZGEEOKPVVGSL-QCDIZPIKSA-N
XLogP3.53
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.78
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(2R,3S,4S,5R,6R)-2-[16-(1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene)-16-hydroxy-15-methylhexadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 139585696
(2R,3R,4S,5R,6R)-2-[(5S)-5-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162843286
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
CID 23397604
(2R,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102318033
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810
(2R,3R,4S,5R,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10386520
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)/C(=C(\O)[C@@H](C)CCCCCCCCCCCCCCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1C.
What is the InChIKey of (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?
The InChIKey is CAZGEEOKPVVGSL-QCDIZPIKSA-N. The full InChI is InChI=1S/C31H55NO9/c1-21(25(34)24-26(35)22(2)32(3)30(24)39)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-40-31-29(38)28(37)27(36)23(20-33)41-31/h21-23,27-29,31,33-34,36-38H,4-20H2,1-3H3/b25-24+/t21-,22+,23+,27+,28-,29-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.78 g/mol, XLogP of 3.53, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162816720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).