[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C79H136O14Si5 — CID 57327150

IUPAC[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](O)(C(C)(C)/C=C/C=O)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C79H136O14Si5/c1-27-31-32-33-40-46-70(81)89-73-60(51-71(82)85-19)50-62(90-79(73,84)77(15,16)47-41-48-80)53-65(57-86-95(23,24)74(6,7)8)88-72(83)56-64(92-98(76(12,13)14,66-42-36-34-37-43-66)67-44-38-35-39-45-67)52-61-54-69(93-96(25,26)75(9,10)11)78(17,18)68(87-61)55-63(49-59(5)58-94(20,21)22)91-97(28-2,29-3)30-4/h34-39,41-45,47-48,51,61-65,68-69,73,84H,5,27-33,40,46,49-50,52-58H2,1-4,6-26H3/b47-41+,60-51+/t61-,62+,63+,64-,65-,68+,69+,73+,79-/m1/s1
InChIKeyVAXZKUOBNPPVEY-VUWZEYAASA-N
MW1450.37 g/mol
LogP18.31
Rot. Bonds38

About [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 57327150) has the molecular formula C79H136O14Si5 and a molecular weight of 1450.37 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
PubChem CID57327150
Molecular FormulaC79H136O14Si5
Molecular Weight1450.37 g/mol
Exact Mass1448.88
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESC=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](O)(C(C)(C)/C=C/C=O)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C79H136O14Si5/c1-27-31-32-33-40-46-70(81)89-73-60(51-71(82)85-19)50-62(90-79(73,84)77(15,16)47-41-48-80)53-65(57-86-95(23,24)74(6,7)8)88-72(83)56-64(92-98(76(12,13)14,66-42-36-34-37-43-66)67-44-38-35-39-45-67)52-61-54-69(93-96(25,26)75(9,10)11)78(17,18)68(87-61)55-63(49-59(5)58-94(20,21)22)91-97(28-2,29-3)30-4/h34-39,41-45,47-48,51,61-65,68-69,73,84H,5,27-33,40,46,49-50,52-58H2,1-4,6-26H3/b47-41+,60-51+/t61-,62+,63+,64-,65-,68+,69+,73+,79-/m1/s1
InChIKeyVAXZKUOBNPPVEY-VUWZEYAASA-N
XLogP18.31
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.37
LogP ≤ 518.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 57327150) is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is C=C(C[C@@H](C[C@@H]1O[C@H](C[C@H](CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](O)(C(C)(C)/C=C/C=O)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The InChIKey is VAXZKUOBNPPVEY-VUWZEYAASA-N. The full InChI is InChI=1S/C79H136O14Si5/c1-27-31-32-33-40-46-70(81)89-73-60(51-71(82)85-19)50-62(90-79(73,84)77(15,16)47-41-48-80)53-65(57-86-95(23,24)74(6,7)8)88-72(83)56-64(92-98(76(12,13)14,66-42-36-34-37-43-66)67-44-38-35-39-45-67)52-61-54-69(93-96(25,26)75(9,10)11)78(17,18)68(87-61)55-63(49-59(5)58-94(20,21)22)91-97(28-2,29-3)30-4/h34-39,41-45,47-48,51,61-65,68-69,73,84H,5,27-33,40,46,49-50,52-58H2,1-4,6-26H3/b47-41+,60-51+/t61-,62+,63+,64-,65-,68+,69+,73+,79-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 1450.37 g/mol, XLogP of 18.31, 38 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 57327150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).