2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid

C94H188O4Si — CID 90117240

IUPAC2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C)(C(=O)O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C94H188O4Si/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-84-94(8,92(95)96)91(98-99(10,11)93(5,6)7)83-77-71-65-59-53-47-40-36-35-39-45-51-57-63-69-75-81-88-85-89(88)86(3)79-73-67-61-55-49-44-42-46-52-58-64-70-76-82-90(97-9)87(4)80-74-68-62-56-50-43-38-29-27-25-23-21-19-17-15-13-2/h86-91H,12-85H2,1-11H3,(H,95,96)/t86-,87-,88-,89+,90-,91+,94?/m0/s1
InChIKeyLLVGDIJDCDKPIZ-OFIOTYIXSA-N
MW1410.62 g/mol
LogP33.91
Rot. Bonds82

About 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid

2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid (PubChem CID 90117240) has the molecular formula C94H188O4Si and a molecular weight of 1410.62 g/mol. Its IUPAC name is 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid.

Molecular Properties

Compound Name2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid
PubChem CID90117240
Molecular FormulaC94H188O4Si
Molecular Weight1410.62 g/mol
Exact Mass1409.43
IUPAC Name2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C)(C(=O)O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C94H188O4Si/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-84-94(8,92(95)96)91(98-99(10,11)93(5,6)7)83-77-71-65-59-53-47-40-36-35-39-45-51-57-63-69-75-81-88-85-89(88)86(3)79-73-67-61-55-49-44-42-46-52-58-64-70-76-82-90(97-9)87(4)80-74-68-62-56-50-43-38-29-27-25-23-21-19-17-15-13-2/h86-91H,12-85H2,1-11H3,(H,95,96)/t86-,87-,88-,89+,90-,91+,94?/m0/s1
InChIKeyLLVGDIJDCDKPIZ-OFIOTYIXSA-N
XLogP33.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds82
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.62
LogP ≤ 533.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid?
The IUPAC name of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid (CID 90117240) is 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid.
What is the SMILES notation for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid?
The canonical SMILES for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(C)(C(=O)O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid?
The InChIKey is LLVGDIJDCDKPIZ-OFIOTYIXSA-N. The full InChI is InChI=1S/C94H188O4Si/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-84-94(8,92(95)96)91(98-99(10,11)93(5,6)7)83-77-71-65-59-53-47-40-36-35-39-45-51-57-63-69-75-81-88-85-89(88)86(3)79-73-67-61-55-49-44-42-46-52-58-64-70-76-82-90(97-9)87(4)80-74-68-62-56-50-43-38-29-27-25-23-21-19-17-15-13-2/h86-91H,12-85H2,1-11H3,(H,95,96)/t86-,87-,88-,89+,90-,91+,94?/m0/s1.
What are the key properties of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid?
2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid has a molecular weight of 1410.62 g/mol, XLogP of 33.91, 82 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadecyl]-2-methylhexacosanoic acid is sourced from PubChem (CID 90117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).