[(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

C41H68O11Si — CID 171597948

IUPAC[(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
SMILESCC[Si](CC)(CC)O[C@H]1CC([C@H](C)COC(C)=O)=C2[C@H]3O[C@H]4O[C@H](CO)[C@H]5OC(C)(C)O[C@@H]5[C@H]4OC(C)(C)O[C@@H]3[C@H](C)[C@@H]3CC[C@H](COC)/C3=C/[C@]21C
InChIInChI=1S/C41H68O11Si/c1-13-53(14-2,15-3)52-31-18-28(23(4)21-45-25(6)43)32-35-33(24(5)27-17-16-26(22-44-12)29(27)19-41(31,32)11)48-39(7,8)51-37-36-34(49-40(9,10)50-36)30(20-42)46-38(37)47-35/h19,23-24,26-27,30-31,33-38,42H,13-18,20-22H2,1-12H3/b29-19-/t23-,24-,26-,27+,30-,31+,33-,34-,35-,36+,37-,38-,41+/m1/s1
InChIKeySLEGUOZDLXERGD-ZCPXYRRCSA-N
MW765.07 g/mol
LogP6.67
Rot. Bonds11

About [(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

[(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 (PubChem CID 171597948) has the molecular formula C41H68O11Si and a molecular weight of 765.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171597948
Molecular FormulaC41H68O11Si
Molecular Weight765.07 g/mol
Exact Mass764.45
IUPAC Name[(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
SMILESCC[Si](CC)(CC)O[C@H]1CC([C@H](C)COC(C)=O)=C2[C@H]3O[C@H]4O[C@H](CO)[C@H]5OC(C)(C)O[C@@H]5[C@H]4OC(C)(C)O[C@@H]3[C@H](C)[C@@H]3CC[C@H](COC)/C3=C/[C@]21C
InChIInChI=1S/C41H68O11Si/c1-13-53(14-2,15-3)52-31-18-28(23(4)21-45-25(6)43)32-35-33(24(5)27-17-16-26(22-44-12)29(27)19-41(31,32)11)48-39(7,8)51-37-36-34(49-40(9,10)50-36)30(20-42)46-38(37)47-35/h19,23-24,26-27,30-31,33-38,42H,13-18,20-22H2,1-12H3/b29-19-/t23-,24-,26-,27+,30-,31+,33-,34-,35-,36+,37-,38-,41+/m1/s1
InChIKeySLEGUOZDLXERGD-ZCPXYRRCSA-N
XLogP6.67
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.07
LogP ≤ 56.67
H-Bond Donors ≤ 51
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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fusicoccin
CID 447573
Fusicoccin C
CID 101306709
Fusicoccin A
CID 12309993
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 162875535
[(2S)-2-[(1Z,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 52940549
2-{[1S,5R,6R,6aS,9S,9a(10)E,10aR]-4-{[(5xi)-3-O-Acetyl-6-O-(2-methylbut-3-en-2-yl)-alpha-D-xylo-hexopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl}propyl acetate
CID 71308204
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3S,4R,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 162917734
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 163103755
[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 163104425
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 163190868
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-4-acetyloxy-8-[(2S,3S,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 163191056
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3S,4R,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
CID 163193816

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[Si](CC)(CC)O[C@H]1CC([C@H](C)COC(C)=O)=C2[C@H]3O[C@H]4O[C@H](CO)[C@H]5OC(C)(C)O[C@@H]5[C@H]4OC(C)(C)O[C@@H]3[C@H](C)[C@@H]3CC[C@H](COC)/C3=C/[C@]21C.
What is the InChIKey of [(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?
The InChIKey is SLEGUOZDLXERGD-ZCPXYRRCSA-N. The full InChI is InChI=1S/C41H68O11Si/c1-13-53(14-2,15-3)52-31-18-28(23(4)21-45-25(6)43)32-35-33(24(5)27-17-16-26(22-44-12)29(27)19-41(31,32)11)48-39(7,8)51-37-36-34(49-40(9,10)50-36)30(20-42)46-38(37)47-35/h19,23-24,26-27,30-31,33-38,42H,13-18,20-22H2,1-12H3/b29-19-/t23-,24-,26-,27+,30-,31+,33-,34-,35-,36+,37-,38-,41+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 765.07 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 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)-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 is sourced from PubChem (CID 171597948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).