methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate

C45H81NO14S — CID 132525347

IUPACmethyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCC[C@@H](C)C[C@@H](O)CCCCCCC[C@@H](CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCC(=O)N1CCC[C@H]1C(=O)OC)OC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C45H81NO14S/c1-7-8-9-11-16-24-34(2)33-38(50)25-17-12-10-13-18-26-39(60-61(53,54)55)27-21-22-30-42(58-36(4)48)44(59-37(5)49)41(57-35(3)47)29-19-14-15-20-31-43(51)46-32-23-28-40(46)45(52)56-6/h34,38-42,44,50H,7-33H2,1-6H3,(H,53,54,55)/t34-,38+,39+,40+,41+,42-,44+/m1/s1
InChIKeyXQVYEGOQNZVKPV-YJDXKRNDSA-N
MW892.20 g/mol
LogP8.51
Rot. Bonds36

About methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate (PubChem CID 132525347) has the molecular formula C45H81NO14S and a molecular weight of 892.20 g/mol. Its IUPAC name is methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate
PubChem CID132525347
Molecular FormulaC45H81NO14S
Molecular Weight892.20 g/mol
Exact Mass891.54
IUPAC Namemethyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCC[C@@H](C)C[C@@H](O)CCCCCCC[C@@H](CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCC(=O)N1CCC[C@H]1C(=O)OC)OC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C45H81NO14S/c1-7-8-9-11-16-24-34(2)33-38(50)25-17-12-10-13-18-26-39(60-61(53,54)55)27-21-22-30-42(58-36(4)48)44(59-37(5)49)41(57-35(3)47)29-19-14-15-20-31-43(51)46-32-23-28-40(46)45(52)56-6/h34,38-42,44,50H,7-33H2,1-6H3,(H,53,54,55)/t34-,38+,39+,40+,41+,42-,44+/m1/s1
InChIKeyXQVYEGOQNZVKPV-YJDXKRNDSA-N
XLogP8.51
TPSA209.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.20
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate (CID 132525347) is methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate is CCCCCCC[C@@H](C)C[C@@H](O)CCCCCCC[C@@H](CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCC(=O)N1CCC[C@H]1C(=O)OC)OC(C)=O)OS(=O)(=O)O.
What is the InChIKey of methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XQVYEGOQNZVKPV-YJDXKRNDSA-N. The full InChI is InChI=1S/C45H81NO14S/c1-7-8-9-11-16-24-34(2)33-38(50)25-17-12-10-13-18-26-39(60-61(53,54)55)27-21-22-30-42(58-36(4)48)44(59-37(5)49)41(57-35(3)47)29-19-14-15-20-31-43(51)46-32-23-28-40(46)45(52)56-6/h34,38-42,44,50H,7-33H2,1-6H3,(H,53,54,55)/t34-,38+,39+,40+,41+,42-,44+/m1/s1.
What are the key properties of methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate has a molecular weight of 892.20 g/mol, XLogP of 8.51, 36 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-25-methyl-15-sulfooxydotriacontanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132525347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).