[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate

C43H76O10S3 — CID 11094090

IUPAC[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate
SMILESCCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](OS(C)(=O)=O)[C@@H](O)CCCCCCCCCCCCC1(Sc2ccccc2)C[C@H](C)OC1=O)OS(C)(=O)=O
InChIInChI=1S/C43H76O10S3/c1-5-6-7-8-9-10-13-16-19-25-30-38(44)40(52-55(3,47)48)32-33-41(53-56(4,49)50)39(45)31-26-20-17-14-11-12-15-18-21-27-34-43(35-36(2)51-42(43)46)54-37-28-23-22-24-29-37/h22-24,28-29,36,38-41,44-45H,5-21,25-27,30-35H2,1-4H3/t36-,38+,39-,40+,41-,43?/m0/s1
InChIKeyVBLHDOZZLICHMA-FDAPSBBSSA-N
MW849.27 g/mol
LogP10.04
Rot. Bonds35

About [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate

[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate (PubChem CID 11094090) has the molecular formula C43H76O10S3 and a molecular weight of 849.27 g/mol. Its IUPAC name is [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate.

Molecular Properties

Compound Name[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate
PubChem CID11094090
Molecular FormulaC43H76O10S3
Molecular Weight849.27 g/mol
Exact Mass848.46
IUPAC Name[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate
SMILESCCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](OS(C)(=O)=O)[C@@H](O)CCCCCCCCCCCCC1(Sc2ccccc2)C[C@H](C)OC1=O)OS(C)(=O)=O
InChIInChI=1S/C43H76O10S3/c1-5-6-7-8-9-10-13-16-19-25-30-38(44)40(52-55(3,47)48)32-33-41(53-56(4,49)50)39(45)31-26-20-17-14-11-12-15-18-21-27-34-43(35-36(2)51-42(43)46)54-37-28-23-22-24-29-37/h22-24,28-29,36,38-41,44-45H,5-21,25-27,30-35H2,1-4H3/t36-,38+,39-,40+,41-,43?/m0/s1
InChIKeyVBLHDOZZLICHMA-FDAPSBBSSA-N
XLogP10.04
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.27
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate?
The IUPAC name of [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate (CID 11094090) is [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate.
What is the SMILES notation for [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate?
The canonical SMILES for [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate is CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](OS(C)(=O)=O)[C@@H](O)CCCCCCCCCCCCC1(Sc2ccccc2)C[C@H](C)OC1=O)OS(C)(=O)=O.
What is the InChIKey of [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate?
The InChIKey is VBLHDOZZLICHMA-FDAPSBBSSA-N. The full InChI is InChI=1S/C43H76O10S3/c1-5-6-7-8-9-10-13-16-19-25-30-38(44)40(52-55(3,47)48)32-33-41(53-56(4,49)50)39(45)31-26-20-17-14-11-12-15-18-21-27-34-43(35-36(2)51-42(43)46)54-37-28-23-22-24-29-37/h22-24,28-29,36,38-41,44-45H,5-21,25-27,30-35H2,1-4H3/t36-,38+,39-,40+,41-,43?/m0/s1.
What are the key properties of [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate?
[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate has a molecular weight of 849.27 g/mol, XLogP of 10.04, 35 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate is sourced from PubChem (CID 11094090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).