[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate

C46H76O11Si — CID 171597969

IUPAC[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
SMILESC=CC(C)(C)OC[C@H]1O[C@@H]2O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O[Si](CC)(CC)CC)[C@]4(C)/C=C4/[C@@H](COC)CC[C@H]4[C@@H](C)[C@H]3OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C46H76O11Si/c1-16-43(8,9)50-26-34-38-40(55-45(12,13)54-38)41-42(51-34)52-39-36-32(27(5)24-49-29(7)47)22-35(57-58(17-2,18-3)19-4)46(36,14)23-33-30(25-48-15)20-21-31(33)28(6)37(39)53-44(10,11)56-41/h16,23,27-28,30-31,34-35,37-42H,1,17-22,24-26H2,2-15H3/b33-23-/t27-,28-,30-,31+,34-,35+,37-,38-,39-,40+,41-,42-,46+/m1/s1
InChIKeyCGTVBUIHXSIDJT-ZJLZRQGBSA-N
MW833.19 g/mol
LogP8.66
Rot. Bonds14

About [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate

[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate (PubChem CID 171597969) has the molecular formula C46H76O11Si and a molecular weight of 833.19 g/mol. Its IUPAC name is [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
PubChem CID171597969
Molecular FormulaC46H76O11Si
Molecular Weight833.19 g/mol
Exact Mass832.52
IUPAC Name[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
SMILESC=CC(C)(C)OC[C@H]1O[C@@H]2O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O[Si](CC)(CC)CC)[C@]4(C)/C=C4/[C@@H](COC)CC[C@H]4[C@@H](C)[C@H]3OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C46H76O11Si/c1-16-43(8,9)50-26-34-38-40(55-45(12,13)54-38)41-42(51-34)52-39-36-32(27(5)24-49-29(7)47)22-35(57-58(17-2,18-3)19-4)46(36,14)23-33-30(25-48-15)20-21-31(33)28(6)37(39)53-44(10,11)56-41/h16,23,27-28,30-31,34-35,37-42H,1,17-22,24-26H2,2-15H3/b33-23-/t27-,28-,30-,31+,34-,35+,37-,38-,39-,40+,41-,42-,46+/m1/s1
InChIKeyCGTVBUIHXSIDJT-ZJLZRQGBSA-N
XLogP8.66
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.19
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate with MolForge

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Related Compounds

[(1E,3R,4S,8R,9R,10R,11S,14S)-9-acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
CID 163102662
[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-5-(hydroxymethyl)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
CID 171597948
[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-24-hydroxy-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate
CID 171597962
[(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10952508
[(3aS,6S,7R,7aS)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10974419
[9-Acetyloxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-[3,4,5-triacetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
CID 163102661

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate (CID 171597969) is [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate is C=CC(C)(C)OC[C@H]1O[C@@H]2O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O[Si](CC)(CC)CC)[C@]4(C)/C=C4/[C@@H](COC)CC[C@H]4[C@@H](C)[C@H]3OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
The InChIKey is CGTVBUIHXSIDJT-ZJLZRQGBSA-N. The full InChI is InChI=1S/C46H76O11Si/c1-16-43(8,9)50-26-34-38-40(55-45(12,13)54-38)41-42(51-34)52-39-36-32(27(5)24-49-29(7)47)22-35(57-58(17-2,18-3)19-4)46(36,14)23-33-30(25-48-15)20-21-31(33)28(6)37(39)53-44(10,11)56-41/h16,23,27-28,30-31,34-35,37-42H,1,17-22,24-26H2,2-15H3/b33-23-/t27-,28-,30-,31+,34-,35+,37-,38-,39-,40+,41-,42-,46+/m1/s1.
What are the key properties of [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate?
[(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate has a molecular weight of 833.19 g/mol, XLogP of 8.66, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3S,5R,6R,10S,11R,15R,16R,17S,20S,21E,23R,24S)-20-(methoxymethyl)-8,8,13,13,16,23-hexamethyl-5-(2-methylbut-3-en-2-yloxymethyl)-24-triethylsilyloxy-2,4,7,9,12,14-hexaoxahexacyclo[13.12.0.03,11.06,10.017,21.023,27]heptacosa-21,26-dien-26-yl]propyl] acetate is sourced from PubChem (CID 171597969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).