sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate

C45H80NNaO14S — CID 132525346

IUPACsodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate
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-].[Na+]
InChIInChI=1S/C45H81NO14S.Na/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);/q;+1/p-1/t34-,38+,39+,40+,41+,42-,44+;/m1./s1
InChIKeyODIHCSCXFUZXQP-COARUEDESA-M
MW914.18 g/mol
LogP5.17
Rot. Bonds36

About sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate

sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate (PubChem CID 132525346) has the molecular formula C45H80NNaO14S and a molecular weight of 914.18 g/mol. Its IUPAC name is sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate.

Molecular Properties

Compound Namesodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate
PubChem CID132525346
Molecular FormulaC45H80NNaO14S
Molecular Weight914.18 g/mol
Exact Mass913.52
IUPAC Namesodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate
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-].[Na+]
InChIInChI=1S/C45H81NO14S.Na/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);/q;+1/p-1/t34-,38+,39+,40+,41+,42-,44+;/m1./s1
InChIKeyODIHCSCXFUZXQP-COARUEDESA-M
XLogP5.17
TPSA212.17 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.18
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate?
The IUPAC name of sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate (CID 132525346) is sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate.
What is the SMILES notation for sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate?
The canonical SMILES for sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate 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-].[Na+].
What is the InChIKey of sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate?
The InChIKey is ODIHCSCXFUZXQP-COARUEDESA-M. The full InChI is InChI=1S/C45H81NO14S.Na/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);/q;+1/p-1/t34-,38+,39+,40+,41+,42-,44+;/m1./s1.
What are the key properties of sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate?
sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate has a molecular weight of 914.18 g/mol, XLogP of 5.17, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(8S,9S,10R,15S,23S,25R)-8,9,10-triacetyloxy-23-hydroxy-1-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-25-methyl-1-oxodotriacontan-15-yl] sulfate is sourced from PubChem (CID 132525346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).