[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate

C83H114O17SSi — CID 87214106

IUPAC[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
SMILESC=C1C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)C/C(=C\C(=O)OC)[C@@H]2OC(=O)/C=C/C=C/CCC)C1
InChIInChI=1S/C83H114O17SSi/c1-19-20-21-22-32-39-74(85)97-77-63(49-75(86)89-16)48-66(51-72(93-56-62-40-42-64(88-15)43-41-62)59(3)94-57-92-55-61-33-26-23-27-34-61)99-83(77,91-18)80(11,12)45-44-65-46-58(2)47-69(96-65)54-82(90-17)81(13,14)73(95-60(4)84)52-67(98-82)50-68(53-76(87)101-78(5,6)7)100-102(79(8,9)10,70-35-28-24-29-36-70)71-37-30-25-31-38-71/h21-45,49,59,65-69,72-73,77H,2,19-20,46-48,50-57H2,1,3-18H3/b22-21+,39-32+,45-44+,63-49+/t59-,65+,66+,67-,68-,69+,72-,73+,77+,82+,83-/m1/s1
InChIKeyIBMLKBHPRILUAB-MSXYHCBTSA-N
MW1443.96 g/mol
LogP15.55
Rot. Bonds34

About [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate

[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 87214106) has the molecular formula C83H114O17SSi and a molecular weight of 1443.96 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
PubChem CID87214106
Molecular FormulaC83H114O17SSi
Molecular Weight1443.96 g/mol
Exact Mass1442.75
IUPAC Name[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
SMILESC=C1C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)C/C(=C\C(=O)OC)[C@@H]2OC(=O)/C=C/C=C/CCC)C1
InChIInChI=1S/C83H114O17SSi/c1-19-20-21-22-32-39-74(85)97-77-63(49-75(86)89-16)48-66(51-72(93-56-62-40-42-64(88-15)43-41-62)59(3)94-57-92-55-61-33-26-23-27-34-61)99-83(77,91-18)80(11,12)45-44-65-46-58(2)47-69(96-65)54-82(90-17)81(13,14)73(95-60(4)84)52-67(98-82)50-68(53-76(87)101-78(5,6)7)100-102(79(8,9)10,70-35-28-24-29-36-70)71-37-30-25-31-38-71/h21-45,49,59,65-69,72-73,77H,2,19-20,46-48,50-57H2,1,3-18H3/b22-21+,39-32+,45-44+,63-49+/t59-,65+,66+,67-,68-,69+,72-,73+,77+,82+,83-/m1/s1
InChIKeyIBMLKBHPRILUAB-MSXYHCBTSA-N
XLogP15.55
TPSA188.27 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.96
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate 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 [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?
The IUPAC name of [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate (CID 87214106) is [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate is C=C1C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)C/C(=C\C(=O)OC)[C@@H]2OC(=O)/C=C/C=C/CCC)C1.
What is the InChIKey of [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?
The InChIKey is IBMLKBHPRILUAB-MSXYHCBTSA-N. The full InChI is InChI=1S/C83H114O17SSi/c1-19-20-21-22-32-39-74(85)97-77-63(49-75(86)89-16)48-66(51-72(93-56-62-40-42-64(88-15)43-41-62)59(3)94-57-92-55-61-33-26-23-27-34-61)99-83(77,91-18)80(11,12)45-44-65-46-58(2)47-69(96-65)54-82(90-17)81(13,14)73(95-60(4)84)52-67(98-82)50-68(53-76(87)101-78(5,6)7)100-102(79(8,9)10,70-35-28-24-29-36-70)71-37-30-25-31-38-71/h21-45,49,59,65-69,72-73,77H,2,19-20,46-48,50-57H2,1,3-18H3/b22-21+,39-32+,45-44+,63-49+/t59-,65+,66+,67-,68-,69+,72-,73+,77+,82+,83-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?
[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 1443.96 g/mol, XLogP of 15.55, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 87214106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).