[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate

C58H110O13 — CID 156587948

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CC
InChIInChI=1S/C58H110O13/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-39-46(47(60)40-37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-38-45-41-44(45)4-2)56(67)68-43-49-51(62)53(64)55(66)58(70-49)71-57-54(65)52(63)50(61)48(42-59)69-57/h44-55,57-66H,3-43H2,1-2H3/t44-,45-,46+,47+,48-,49-,50-,51-,52+,53+,54-,55-,57-,58-/m1/s1
InChIKeyOSZRYDRHGNTDEA-BDRBCDDYSA-N
MW1015.50 g/mol
LogP10.63
Rot. Bonds46

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate (PubChem CID 156587948) has the molecular formula C58H110O13 and a molecular weight of 1015.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
PubChem CID156587948
Molecular FormulaC58H110O13
Molecular Weight1015.50 g/mol
Exact Mass1014.79
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CC
InChIInChI=1S/C58H110O13/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-39-46(47(60)40-37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-38-45-41-44(45)4-2)56(67)68-43-49-51(62)53(64)55(66)58(70-49)71-57-54(65)52(63)50(61)48(42-59)69-57/h44-55,57-66H,3-43H2,1-2H3/t44-,45-,46+,47+,48-,49-,50-,51-,52+,53+,54-,55-,57-,58-/m1/s1
InChIKeyOSZRYDRHGNTDEA-BDRBCDDYSA-N
XLogP10.63
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.50
LogP ≤ 510.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate (CID 156587948) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate is CCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
The InChIKey is OSZRYDRHGNTDEA-BDRBCDDYSA-N. The full InChI is InChI=1S/C58H110O13/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-39-46(47(60)40-37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-38-45-41-44(45)4-2)56(67)68-43-49-51(62)53(64)55(66)58(70-49)71-57-54(65)52(63)50(61)48(42-59)69-57/h44-55,57-66H,3-43H2,1-2H3/t44-,45-,46+,47+,48-,49-,50-,51-,52+,53+,54-,55-,57-,58-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate has a molecular weight of 1015.50 g/mol, XLogP of 10.63, 46 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-ethylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate is sourced from PubChem (CID 156587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).