1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one

C50H97NO8 — CID 11578731

IUPAC1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N1[C@@H](CCCCCCCCCCCCC)C[C@@H](O)[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-46(54)51-42(37-35-33-31-29-27-14-12-10-8-6-4-2)39-44(53)43(51)41-58-50-49(57)48(56)47(55)45(40-52)59-50/h42-45,47-50,52-53,55-57H,3-41H2,1-2H3/t42-,43-,44+,45+,47-,48-,49+,50-/m0/s1
InChIKeyAGLSPMGXENUDTH-QOMRLYTKSA-N
MW840.32 g/mol
LogP11.22
Rot. Bonds40

About 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one

1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one (PubChem CID 11578731) has the molecular formula C50H97NO8 and a molecular weight of 840.32 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one
PubChem CID11578731
Molecular FormulaC50H97NO8
Molecular Weight840.32 g/mol
Exact Mass839.72
IUPAC Name1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N1[C@@H](CCCCCCCCCCCCC)C[C@@H](O)[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-46(54)51-42(37-35-33-31-29-27-14-12-10-8-6-4-2)39-44(53)43(51)41-58-50-49(57)48(56)47(55)45(40-52)59-50/h42-45,47-50,52-53,55-57H,3-41H2,1-2H3/t42-,43-,44+,45+,47-,48-,49+,50-/m0/s1
InChIKeyAGLSPMGXENUDTH-QOMRLYTKSA-N
XLogP11.22
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.32
LogP ≤ 511.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one?
The IUPAC name of 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one (CID 11578731) is 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one.
What is the SMILES notation for 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one?
The canonical SMILES for 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N1[C@@H](CCCCCCCCCCCCC)C[C@@H](O)[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one?
The InChIKey is AGLSPMGXENUDTH-QOMRLYTKSA-N. The full InChI is InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-46(54)51-42(37-35-33-31-29-27-14-12-10-8-6-4-2)39-44(53)43(51)41-58-50-49(57)48(56)47(55)45(40-52)59-50/h42-45,47-50,52-53,55-57H,3-41H2,1-2H3/t42-,43-,44+,45+,47-,48-,49+,50-/m0/s1.
What are the key properties of 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one?
1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one has a molecular weight of 840.32 g/mol, XLogP of 11.22, 40 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-3-hydroxy-5-tridecyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]hexacosan-1-one is sourced from PubChem (CID 11578731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).