methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate

C91H178O5S — CID 90114917

IUPACmethyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCSC(C)=O)C(=O)OC)OC
InChIInChI=1S/C91H178O5S/c1-7-8-9-10-11-12-13-14-15-26-34-41-48-55-62-69-76-84(3)90(95-5)80-73-66-59-52-45-38-31-30-33-40-47-54-61-68-75-83(2)88-82-86(88)77-70-63-56-49-42-35-27-23-24-29-37-44-51-58-65-72-79-89(93)87(91(94)96-6)78-71-64-57-50-43-36-28-22-20-18-16-17-19-21-25-32-39-46-53-60-67-74-81-97-85(4)92/h83-84,86-90,93H,7-82H2,1-6H3/t83-,84-,86+,87+,88?,89+,90-/m0/s1
InChIKeyVVUCXUJMFWWCBR-MXQYJOEXSA-N
MW1384.49 g/mol
LogP31.23
Rot. Bonds83

About methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate

methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate (PubChem CID 90114917) has the molecular formula C91H178O5S and a molecular weight of 1384.49 g/mol. Its IUPAC name is methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate.

Molecular Properties

Compound Namemethyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate
PubChem CID90114917
Molecular FormulaC91H178O5S
Molecular Weight1384.49 g/mol
Exact Mass1383.34
IUPAC Namemethyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCSC(C)=O)C(=O)OC)OC
InChIInChI=1S/C91H178O5S/c1-7-8-9-10-11-12-13-14-15-26-34-41-48-55-62-69-76-84(3)90(95-5)80-73-66-59-52-45-38-31-30-33-40-47-54-61-68-75-83(2)88-82-86(88)77-70-63-56-49-42-35-27-23-24-29-37-44-51-58-65-72-79-89(93)87(91(94)96-6)78-71-64-57-50-43-36-28-22-20-18-16-17-19-21-25-32-39-46-53-60-67-74-81-97-85(4)92/h83-84,86-90,93H,7-82H2,1-6H3/t83-,84-,86+,87+,88?,89+,90-/m0/s1
InChIKeyVVUCXUJMFWWCBR-MXQYJOEXSA-N
XLogP31.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds83
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.49
LogP ≤ 531.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate?
The IUPAC name of methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate (CID 90114917) is methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate.
What is the SMILES notation for methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate?
The canonical SMILES for methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCSC(C)=O)C(=O)OC)OC.
What is the InChIKey of methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate?
The InChIKey is VVUCXUJMFWWCBR-MXQYJOEXSA-N. The full InChI is InChI=1S/C91H178O5S/c1-7-8-9-10-11-12-13-14-15-26-34-41-48-55-62-69-76-84(3)90(95-5)80-73-66-59-52-45-38-31-30-33-40-47-54-61-68-75-83(2)88-82-86(88)77-70-63-56-49-42-35-27-23-24-29-37-44-51-58-65-72-79-89(93)87(91(94)96-6)78-71-64-57-50-43-36-28-22-20-18-16-17-19-21-25-32-39-46-53-60-67-74-81-97-85(4)92/h83-84,86-90,93H,7-82H2,1-6H3/t83-,84-,86+,87+,88?,89+,90-/m0/s1.
What are the key properties of methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate?
methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate has a molecular weight of 1384.49 g/mol, XLogP of 31.23, 83 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate is sourced from PubChem (CID 90114917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).