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

C73H122O13Si4 — CID 57327156

IUPAC[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C73H122O13Si4/c1-22-26-27-28-35-41-65(75)83-68-56(48-66(76)79-16)47-58(84-73(68,78)72(14,15)43-36-45-74)50-61(53-80-88(20,21)69(6,7)8)82-67(77)52-60(86-90(70(9,10)11,62-37-31-29-32-38-62)63-39-33-30-34-40-63)49-57-42-44-71(12,13)64(81-57)51-59(46-55(5)54-87(17,18)19)85-89(23-2,24-3)25-4/h29-34,36-40,43,45,48,57-61,64,68,78H,5,22-28,35,41-42,44,46-47,49-54H2,1-4,6-21H3/b43-36+,56-48+/t57-,58-,59-,60+,61+,64-,68-,73+/m0/s1
InChIKeyLHAQCCHIDADFRG-HADJXSPDSA-N
MW1320.11 g/mol
LogP16.30
Rot. Bonds36

About [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 57327156) has the molecular formula C73H122O13Si4 and a molecular weight of 1320.11 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
PubChem CID57327156
Molecular FormulaC73H122O13Si4
Molecular Weight1320.11 g/mol
Exact Mass1318.80
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)CCC1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C73H122O13Si4/c1-22-26-27-28-35-41-65(75)83-68-56(48-66(76)79-16)47-58(84-73(68,78)72(14,15)43-36-45-74)50-61(53-80-88(20,21)69(6,7)8)82-67(77)52-60(86-90(70(9,10)11,62-37-31-29-32-38-62)63-39-33-30-34-40-63)49-57-42-44-71(12,13)64(81-57)51-59(46-55(5)54-87(17,18)19)85-89(23-2,24-3)25-4/h29-34,36-40,43,45,48,57-61,64,68,78H,5,22-28,35,41-42,44,46-47,49-54H2,1-4,6-21H3/b43-36+,56-48+/t57-,58-,59-,60+,61+,64-,68-,73+/m0/s1
InChIKeyLHAQCCHIDADFRG-HADJXSPDSA-N
XLogP16.30
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.11
LogP ≤ 516.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 57327156) is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)CCC1(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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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 LHAQCCHIDADFRG-HADJXSPDSA-N. The full InChI is InChI=1S/C73H122O13Si4/c1-22-26-27-28-35-41-65(75)83-68-56(48-66(76)79-16)47-58(84-73(68,78)72(14,15)43-36-45-74)50-61(53-80-88(20,21)69(6,7)8)82-67(77)52-60(86-90(70(9,10)11,62-37-31-29-32-38-62)63-39-33-30-34-40-63)49-57-42-44-71(12,13)64(81-57)51-59(46-55(5)54-87(17,18)19)85-89(23-2,24-3)25-4/h29-34,36-40,43,45,48,57-61,64,68,78H,5,22-28,35,41-42,44,46-47,49-54H2,1-4,6-21H3/b43-36+,56-48+/t57-,58-,59-,60+,61+,64-,68-,73+/m0/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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 1320.11 g/mol, XLogP of 16.30, 36 rotatable bonds, 1 hydrogen bond donors, and 13 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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]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 57327156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).