[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate

C43H72O6Si — CID 89424120

IUPAC[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate
SMILESC=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C43H72O6Si/c1-12-50(13-2,14-3)49-38-37-35(28(6)25-30(47-37)36(27(4)5)46-29(7)44)40(10)22-23-43-26-42(43)21-20-33(48-34-17-15-16-24-45-34)39(8,9)31(42)18-19-32(43)41(38,40)11/h28,30-38H,4,12-26H2,1-3,5-11H3/t28-,30-,31+,32+,33?,34+,35+,36-,37+,38+,40-,41-,42?,43+/m1/s1
InChIKeyWPPWAZIZOYIMSK-PRWWJFCASA-N
MW713.13 g/mol
LogP10.25
Rot. Bonds10

About [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate

[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate (PubChem CID 89424120) has the molecular formula C43H72O6Si and a molecular weight of 713.13 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate
PubChem CID89424120
Molecular FormulaC43H72O6Si
Molecular Weight713.13 g/mol
Exact Mass712.51
IUPAC Name[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate
SMILESC=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C43H72O6Si/c1-12-50(13-2,14-3)49-38-37-35(28(6)25-30(47-37)36(27(4)5)46-29(7)44)40(10)22-23-43-26-42(43)21-20-33(48-34-17-15-16-24-45-34)39(8,9)31(42)18-19-32(43)41(38,40)11/h28,30-38H,4,12-26H2,1-3,5-11H3/t28-,30-,31+,32+,33?,34+,35+,36-,37+,38+,40-,41-,42?,43+/m1/s1
InChIKeyWPPWAZIZOYIMSK-PRWWJFCASA-N
XLogP10.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.13
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate?
The IUPAC name of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate (CID 89424120) is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate.
What is the SMILES notation for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate?
The canonical SMILES for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate is C=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CCC45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate?
The InChIKey is WPPWAZIZOYIMSK-PRWWJFCASA-N. The full InChI is InChI=1S/C43H72O6Si/c1-12-50(13-2,14-3)49-38-37-35(28(6)25-30(47-37)36(27(4)5)46-29(7)44)40(10)22-23-43-26-42(43)21-20-33(48-34-17-15-16-24-45-34)39(8,9)31(42)18-19-32(43)41(38,40)11/h28,30-38H,4,12-26H2,1-3,5-11H3/t28-,30-,31+,32+,33?,34+,35+,36-,37+,38+,40-,41-,42?,43+/m1/s1.
What are the key properties of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate?
[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate has a molecular weight of 713.13 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]prop-2-enyl] acetate is sourced from PubChem (CID 89424120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).