[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-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

C75H124O17Si4 — CID 57327135

IUPAC[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-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@]1(OC)O[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](OC(=O)O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C75H124O17Si4/c1-23-27-28-29-36-42-65(77)88-68-56(47-66(78)83-16)46-57(90-75(68,82)72(12,13)43-37-44-76)49-61(53-85-94(21,22)70(6,7)8)86-67(79)51-59(92-96(71(9,10)11,62-38-32-30-33-39-62)63-40-34-31-35-41-63)48-58-50-64(87-69(80)81)73(14,15)74(84-17,89-58)52-60(45-55(5)54-93(18,19)20)91-95(24-2,25-3)26-4/h30-35,37-41,43-44,47,57-61,64,68,82H,5,23-29,36,42,45-46,48-54H2,1-4,6-22H3,(H,80,81)/b43-37+,56-47+/t57-,58+,59+,60-,61+,64-,68-,74-,75+/m0/s1
InChIKeyOGEMLJCTBQZAIN-AUKYJEHPSA-N
MW1410.14 g/mol
LogP15.95
Rot. Bonds38

About [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-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,4S,6S)-4-carboxyoxy-6-methoxy-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 57327135) has the molecular formula C75H124O17Si4 and a molecular weight of 1410.14 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,4S,6S)-4-carboxyoxy-6-methoxy-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,4S,6S)-4-carboxyoxy-6-methoxy-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 CID57327135
Molecular FormulaC75H124O17Si4
Molecular Weight1410.14 g/mol
Exact Mass1408.79
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-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@]1(OC)O[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](OC(=O)O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C75H124O17Si4/c1-23-27-28-29-36-42-65(77)88-68-56(47-66(78)83-16)46-57(90-75(68,82)72(12,13)43-37-44-76)49-61(53-85-94(21,22)70(6,7)8)86-67(79)51-59(92-96(71(9,10)11,62-38-32-30-33-39-62)63-40-34-31-35-41-63)48-58-50-64(87-69(80)81)73(14,15)74(84-17,89-58)52-60(45-55(5)54-93(18,19)20)91-95(24-2,25-3)26-4/h30-35,37-41,43-44,47,57-61,64,68,82H,5,23-29,36,42,45-46,48-54H2,1-4,6-22H3,(H,80,81)/b43-37+,56-47+/t57-,58+,59+,60-,61+,64-,68-,74-,75+/m0/s1
InChIKeyOGEMLJCTBQZAIN-AUKYJEHPSA-N
XLogP15.95
TPSA218.11 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.14
LogP ≤ 515.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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,4S,6S)-4-carboxyoxy-6-methoxy-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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Launch Full Analysis

Related Compounds

[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 53392551
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butan-1-ol
CID 57327149
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116781
tert-butyl-[(2S)-1-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane
CID 57327163
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893

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,4S,6S)-4-carboxyoxy-6-methoxy-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,4S,6S)-4-carboxyoxy-6-methoxy-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 57327135) is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-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,4S,6S)-4-carboxyoxy-6-methoxy-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,4S,6S)-4-carboxyoxy-6-methoxy-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@]1(OC)O[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](OC(=O)O)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)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-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 OGEMLJCTBQZAIN-AUKYJEHPSA-N. The full InChI is InChI=1S/C75H124O17Si4/c1-23-27-28-29-36-42-65(77)88-68-56(47-66(78)83-16)46-57(90-75(68,82)72(12,13)43-37-44-76)49-61(53-85-94(21,22)70(6,7)8)86-67(79)51-59(92-96(71(9,10)11,62-38-32-30-33-39-62)63-40-34-31-35-41-63)48-58-50-64(87-69(80)81)73(14,15)74(84-17,89-58)52-60(45-55(5)54-93(18,19)20)91-95(24-2,25-3)26-4/h30-35,37-41,43-44,47,57-61,64,68,82H,5,23-29,36,42,45-46,48-54H2,1-4,6-22H3,(H,80,81)/b43-37+,56-47+/t57-,58+,59+,60-,61+,64-,68-,74-,75+/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,4S,6S)-4-carboxyoxy-6-methoxy-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,4S,6S)-4-carboxyoxy-6-methoxy-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 1410.14 g/mol, XLogP of 15.95, 38 rotatable bonds, 2 hydrogen bond donors, and 16 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,4S,6S)-4-carboxyoxy-6-methoxy-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 57327135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).