methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate

C77H152O5SSi — CID 90115274

IUPACmethyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate
SMILESCCCCCCCCCCCCC(CCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCC)C(=O)OC)OC)SC(C)=O
InChIInChI=1S/C77H152O5SSi/c1-13-15-17-18-19-20-37-42-47-54-61-71(83-69(5)78)62-55-50-52-59-68(4)74(80-9)64-56-48-43-38-33-29-26-25-27-31-35-40-45-51-58-67(3)73-66-70(73)60-53-46-41-36-32-28-23-21-22-24-30-34-39-44-49-57-65-75(82-84(11,12)77(6,7)8)72(63-16-14-2)76(79)81-10/h67-68,70-75H,13-66H2,1-12H3/t67-,68-,70+,71?,72+,73?,74-,75+/m0/s1
InChIKeyXIVBJRADQSXYFL-FXZVYECZSA-N
MW1218.21 g/mol
LogP26.45
Rot. Bonds64

About methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate

methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate (PubChem CID 90115274) has the molecular formula C77H152O5SSi and a molecular weight of 1218.21 g/mol. Its IUPAC name is methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate
PubChem CID90115274
Molecular FormulaC77H152O5SSi
Molecular Weight1218.21 g/mol
Exact Mass1217.11
IUPAC Namemethyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate
SMILESCCCCCCCCCCCCC(CCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCC)C(=O)OC)OC)SC(C)=O
InChIInChI=1S/C77H152O5SSi/c1-13-15-17-18-19-20-37-42-47-54-61-71(83-69(5)78)62-55-50-52-59-68(4)74(80-9)64-56-48-43-38-33-29-26-25-27-31-35-40-45-51-58-67(3)73-66-70(73)60-53-46-41-36-32-28-23-21-22-24-30-34-39-44-49-57-65-75(82-84(11,12)77(6,7)8)72(63-16-14-2)76(79)81-10/h67-68,70-75H,13-66H2,1-12H3/t67-,68-,70+,71?,72+,73?,74-,75+/m0/s1
InChIKeyXIVBJRADQSXYFL-FXZVYECZSA-N
XLogP26.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.21
LogP ≤ 526.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate?
The IUPAC name of methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate (CID 90115274) is methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate.
What is the SMILES notation for methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate?
The canonical SMILES for methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate is CCCCCCCCCCCCC(CCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCC)C(=O)OC)OC)SC(C)=O.
What is the InChIKey of methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate?
The InChIKey is XIVBJRADQSXYFL-FXZVYECZSA-N. The full InChI is InChI=1S/C77H152O5SSi/c1-13-15-17-18-19-20-37-42-47-54-61-71(83-69(5)78)62-55-50-52-59-68(4)74(80-9)64-56-48-43-38-33-29-26-25-27-31-35-40-45-51-58-67(3)73-66-70(73)60-53-46-41-36-32-28-23-21-22-24-30-34-39-44-49-57-65-75(82-84(11,12)77(6,7)8)72(63-16-14-2)76(79)81-10/h67-68,70-75H,13-66H2,1-12H3/t67-,68-,70+,71?,72+,73?,74-,75+/m0/s1.
What are the key properties of methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate?
methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate has a molecular weight of 1218.21 g/mol, XLogP of 26.45, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-21-[(1R)-2-[(2S,19S,20S)-26-acetylsulfanyl-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyhenicosanoate is sourced from PubChem (CID 90115274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).