[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C43H74O7Si — CID 58469815

IUPAC[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(C)=O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CC[C@H](O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C43H74O7Si/c1-12-51(13-2,14-3)50-37-35-34(27(4)25-29(48-35)36(39(8,9)45)47-28(5)44)40(10)22-23-43-26-42(43)21-20-32(49-33-17-15-16-24-46-33)38(6,7)30(42)18-19-31(43)41(37,40)11/h27,29-37,45H,12-26H2,1-11H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43?/m1/s1
InChIKeyOVQAWZAYUPJHQR-BJFDOVBQSA-N
MW731.14 g/mol
LogP9.44
Rot. Bonds10

About [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 58469815) has the molecular formula C43H74O7Si and a molecular weight of 731.14 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
PubChem CID58469815
Molecular FormulaC43H74O7Si
Molecular Weight731.14 g/mol
Exact Mass730.52
IUPAC Name[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(C)=O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CC[C@H](O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C43H74O7Si/c1-12-51(13-2,14-3)50-37-35-34(27(4)25-29(48-35)36(39(8,9)45)47-28(5)44)40(10)22-23-43-26-42(43)21-20-32(49-33-17-15-16-24-46-33)38(6,7)30(42)18-19-31(43)41(37,40)11/h27,29-37,45H,12-26H2,1-11H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43?/m1/s1
InChIKeyOVQAWZAYUPJHQR-BJFDOVBQSA-N
XLogP9.44
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.14
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 58469815) is [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.
What is the SMILES notation for [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The canonical SMILES for [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(C)=O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CC[C@H](O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The InChIKey is OVQAWZAYUPJHQR-BJFDOVBQSA-N. The full InChI is InChI=1S/C43H74O7Si/c1-12-51(13-2,14-3)50-37-35-34(27(4)25-29(48-35)36(39(8,9)45)47-28(5)44)40(10)22-23-43-26-42(43)21-20-32(49-33-17-15-16-24-46-33)38(6,7)30(42)18-19-31(43)41(37,40)11/h27,29-37,45H,12-26H2,1-11H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43?/m1/s1.
What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 731.14 g/mol, XLogP of 9.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 58469815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).