sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate

C43H76NNaO14S — CID 132525348

IUPACsodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate
SMILESCCCCCC[C@@H](C)[C@@H](CCCCCCCC(O)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/C43H77NO14S.Na/c1-7-8-9-15-23-32(2)38(58-59(51,52)53)27-17-12-10-11-16-24-36(48)25-20-21-29-40(56-34(4)46)42(57-35(5)47)39(55-33(3)45)28-18-13-14-19-30-41(49)44-31-22-26-37(44)43(50)54-6;/h32,36-40,42,48H,7-31H2,1-6H3,(H,51,52,53);/q;+1/p-1/t32-,36?,37+,38-,39+,40-,42+;/m1./s1
InChIKeyVSGBJFWPVDQUPK-FNJZEIMISA-M
MW886.13 g/mol
LogP4.39
Rot. Bonds34

About sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate

sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate (PubChem CID 132525348) has the molecular formula C43H76NNaO14S and a molecular weight of 886.13 g/mol. Its IUPAC name is sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate.

Molecular Properties

Compound Namesodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate
PubChem CID132525348
Molecular FormulaC43H76NNaO14S
Molecular Weight886.13 g/mol
Exact Mass885.49
IUPAC Namesodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate
SMILESCCCCCC[C@@H](C)[C@@H](CCCCCCCC(O)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/C43H77NO14S.Na/c1-7-8-9-15-23-32(2)38(58-59(51,52)53)27-17-12-10-11-16-24-36(48)25-20-21-29-40(56-34(4)46)42(57-35(5)47)39(55-33(3)45)28-18-13-14-19-30-41(49)44-31-22-26-37(44)43(50)54-6;/h32,36-40,42,48H,7-31H2,1-6H3,(H,51,52,53);/q;+1/p-1/t32-,36?,37+,38-,39+,40-,42+;/m1./s1
InChIKeyVSGBJFWPVDQUPK-FNJZEIMISA-M
XLogP4.39
TPSA212.17 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.13
LogP ≤ 54.39
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 [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate?
The IUPAC name of sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate (CID 132525348) is sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate.
What is the SMILES notation for sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate?
The canonical SMILES for sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate is CCCCCC[C@@H](C)[C@@H](CCCCCCCC(O)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 [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate?
The InChIKey is VSGBJFWPVDQUPK-FNJZEIMISA-M. The full InChI is InChI=1S/C43H77NO14S.Na/c1-7-8-9-15-23-32(2)38(58-59(51,52)53)27-17-12-10-11-16-24-36(48)25-20-21-29-40(56-34(4)46)42(57-35(5)47)39(55-33(3)45)28-18-13-14-19-30-41(49)44-31-22-26-37(44)43(50)54-6;/h32,36-40,42,48H,7-31H2,1-6H3,(H,51,52,53);/q;+1/p-1/t32-,36?,37+,38-,39+,40-,42+;/m1./s1.
What are the key properties of sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate?
sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate has a molecular weight of 886.13 g/mol, XLogP of 4.39, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(7R,8R,21R,22S,23S)-21,22,23-triacetyloxy-16-hydroxy-30-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-7-methyl-30-oxotriacontan-8-yl] sulfate is sourced from PubChem (CID 132525348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).