methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate

C100H196O6Si — CID 90115123

IUPACmethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCC=CCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)C(=O)OC)OC
InChIInChI=1S/C100H196O6Si/c1-14-15-16-17-18-19-20-21-22-33-41-48-55-62-69-76-83-91(3)95(103-10)86-79-72-65-58-51-44-38-37-40-47-54-61-68-75-82-90(2)94-89-92(94)84-77-70-63-56-49-42-34-30-31-36-45-52-59-66-73-80-87-96(106-107(12,13)100(7,8)9)93(97(101)104-11)85-78-71-64-57-50-43-35-29-27-25-23-24-26-28-32-39-46-53-60-67-74-81-88-105-98(102)99(4,5)6/h30-31,90-96H,14-29,32-89H2,1-13H3/t90-,91-,92+,93+,94?,95-,96+/m0/s1
InChIKeyKQODSNUPTONPDU-GSHNRHTLSA-N
MW1522.75 g/mol
LogP34.34
Rot. Bonds84

About methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate

methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate (PubChem CID 90115123) has the molecular formula C100H196O6Si and a molecular weight of 1522.75 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
PubChem CID90115123
Molecular FormulaC100H196O6Si
Molecular Weight1522.75 g/mol
Exact Mass1521.48
IUPAC Namemethyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCC=CCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)C(=O)OC)OC
InChIInChI=1S/C100H196O6Si/c1-14-15-16-17-18-19-20-21-22-33-41-48-55-62-69-76-83-91(3)95(103-10)86-79-72-65-58-51-44-38-37-40-47-54-61-68-75-82-90(2)94-89-92(94)84-77-70-63-56-49-42-34-30-31-36-45-52-59-66-73-80-87-96(106-107(12,13)100(7,8)9)93(97(101)104-11)85-78-71-64-57-50-43-35-29-27-25-23-24-26-28-32-39-46-53-60-67-74-81-88-105-98(102)99(4,5)6/h30-31,90-96H,14-29,32-89H2,1-13H3/t90-,91-,92+,93+,94?,95-,96+/m0/s1
InChIKeyKQODSNUPTONPDU-GSHNRHTLSA-N
XLogP34.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds84
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001522.75
LogP ≤ 534.34
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate?
The IUPAC name of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate (CID 90115123) is methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate.
What is the SMILES notation for methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate?
The canonical SMILES for methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H](C)C1C[C@H]1CCCCCCCCC=CCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)C(=O)OC)OC.
What is the InChIKey of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate?
The InChIKey is KQODSNUPTONPDU-GSHNRHTLSA-N. The full InChI is InChI=1S/C100H196O6Si/c1-14-15-16-17-18-19-20-21-22-33-41-48-55-62-69-76-83-91(3)95(103-10)86-79-72-65-58-51-44-38-37-40-47-54-61-68-75-82-90(2)94-89-92(94)84-77-70-63-56-49-42-34-30-31-36-45-52-59-66-73-80-87-96(106-107(12,13)100(7,8)9)93(97(101)104-11)85-78-71-64-57-50-43-35-29-27-25-23-24-26-28-32-39-46-53-60-67-74-81-88-105-98(102)99(4,5)6/h30-31,90-96H,14-29,32-89H2,1-13H3/t90-,91-,92+,93+,94?,95-,96+/m0/s1.
What are the key properties of methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate?
methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate has a molecular weight of 1522.75 g/mol, XLogP of 34.34, 84 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate is sourced from PubChem (CID 90115123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).