(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid

C77H98O13Si — CID 10996868

IUPAC(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid
SMILESCCCCCCCCCC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(C)/C=C(\C)[C@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](C)/C=C(\C)C(=O)O[C@H](COCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C77H98O13Si/c1-12-13-14-15-16-17-18-22-29-56(3)72(88-61(8)78)57(4)48-55(2)49-58(5)73(90-91(68-30-23-19-24-31-68,69-32-25-20-26-33-69)70-34-27-21-28-35-70)59(6)50-60(7)77(81)89-71(54-85-51-62-36-42-65(82-9)43-37-62)74(86-52-63-38-44-66(83-10)45-39-63)75(76(79)80)87-53-64-40-46-67(84-11)47-41-64/h19-21,23-28,30-50,56-57,59,71-75H,12-18,22,29,51-54H2,1-11H3,(H,79,80)/b55-48+,58-49+,60-50+/t56-,57-,59+,71+,72+,73-,74+,75-/m0/s1
InChIKeyHPIBZWMAYKASTJ-URPBUBHPSA-N
MW1259.70 g/mol
LogP14.66
Rot. Bonds40

About (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid

(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid (PubChem CID 10996868) has the molecular formula C77H98O13Si and a molecular weight of 1259.70 g/mol. Its IUPAC name is (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid
PubChem CID10996868
Molecular FormulaC77H98O13Si
Molecular Weight1259.70 g/mol
Exact Mass1258.68
IUPAC Name(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid
SMILESCCCCCCCCCC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(C)/C=C(\C)[C@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](C)/C=C(\C)C(=O)O[C@H](COCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C77H98O13Si/c1-12-13-14-15-16-17-18-22-29-56(3)72(88-61(8)78)57(4)48-55(2)49-58(5)73(90-91(68-30-23-19-24-31-68,69-32-25-20-26-33-69)70-34-27-21-28-35-70)59(6)50-60(7)77(81)89-71(54-85-51-62-36-42-65(82-9)43-37-62)74(86-52-63-38-44-66(83-10)45-39-63)75(76(79)80)87-53-64-40-46-67(84-11)47-41-64/h19-21,23-28,30-50,56-57,59,71-75H,12-18,22,29,51-54H2,1-11H3,(H,79,80)/b55-48+,58-49+,60-50+/t56-,57-,59+,71+,72+,73-,74+,75-/m0/s1
InChIKeyHPIBZWMAYKASTJ-URPBUBHPSA-N
XLogP14.66
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.70
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid with MolForge

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Related Compounds

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(2E,4R,5S,6E,8E,10S,11R,12S)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-5-triethylsilyloxytetradeca-2,6,8-trienal
CID 11103666
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyloctadecyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
CID 101114308
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
CID 102479875
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
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N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
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ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid?
The IUPAC name of (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid (CID 10996868) is (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid.
What is the SMILES notation for (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid?
The canonical SMILES for (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid is CCCCCCCCCC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(C)/C=C(\C)[C@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](C)/C=C(\C)C(=O)O[C@H](COCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid?
The InChIKey is HPIBZWMAYKASTJ-URPBUBHPSA-N. The full InChI is InChI=1S/C77H98O13Si/c1-12-13-14-15-16-17-18-22-29-56(3)72(88-61(8)78)57(4)48-55(2)49-58(5)73(90-91(68-30-23-19-24-31-68,69-32-25-20-26-33-69)70-34-27-21-28-35-70)59(6)50-60(7)77(81)89-71(54-85-51-62-36-42-65(82-9)43-37-62)74(86-52-63-38-44-66(83-10)45-39-63)75(76(79)80)87-53-64-40-46-67(84-11)47-41-64/h19-21,23-28,30-50,56-57,59,71-75H,12-18,22,29,51-54H2,1-11H3,(H,79,80)/b55-48+,58-49+,60-50+/t56-,57-,59+,71+,72+,73-,74+,75-/m0/s1.
What are the key properties of (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid?
(2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid has a molecular weight of 1259.70 g/mol, XLogP of 14.66, 40 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[(2E,4R,5R,6E,8E,10S,11R,12S)-11-acetyloxy-2,4,6,8,10,12-hexamethyl-5-triphenylsilyloxydocosa-2,6,8-trienoyl]oxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentanoic acid is sourced from PubChem (CID 10996868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).