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

C45H77NO6Si — CID 58468853

IUPAC[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C45H77NO6Si/c1-11-53(12-2,13-3)52-39-38-36(30(6)27-31(49-38)37(29(4)5)51-40(47)46-24-16-25-46)42(9)22-23-45-28-44(45)21-20-34(50-35-17-14-15-26-48-35)41(7,8)32(44)18-19-33(45)43(39,42)10/h29-39H,11-28H2,1-10H3/t30-,31-,32+,33+,34?,35+,36+,37-,38+,39+,42-,43-,44-,45?/m1/s1
InChIKeyANYVHYVKVFJVOG-QZMSSUKQSA-N
MW756.20 g/mol
LogP10.61
Rot. Bonds10

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

[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate (PubChem CID 58468853) has the molecular formula C45H77NO6Si and a molecular weight of 756.20 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate
PubChem CID58468853
Molecular FormulaC45H77NO6Si
Molecular Weight756.20 g/mol
Exact Mass755.55
IUPAC Name[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C45H77NO6Si/c1-11-53(12-2,13-3)52-39-38-36(30(6)27-31(49-38)37(29(4)5)51-40(47)46-24-16-25-46)42(9)22-23-45-28-44(45)21-20-34(50-35-17-14-15-26-48-35)41(7,8)32(44)18-19-33(45)43(39,42)10/h29-39H,11-28H2,1-10H3/t30-,31-,32+,33+,34?,35+,36+,37-,38+,39+,42-,43-,44-,45?/m1/s1
InChIKeyANYVHYVKVFJVOG-QZMSSUKQSA-N
XLogP10.61
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.20
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate?
The IUPAC name of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate (CID 58468853) is [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate.
What is the SMILES notation for [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate?
The canonical SMILES for [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
What is the InChIKey of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate?
The InChIKey is ANYVHYVKVFJVOG-QZMSSUKQSA-N. The full InChI is InChI=1S/C45H77NO6Si/c1-11-53(12-2,13-3)52-39-38-36(30(6)27-31(49-38)37(29(4)5)51-40(47)46-24-16-25-46)42(9)22-23-45-28-44(45)21-20-34(50-35-17-14-15-26-48-35)41(7,8)32(44)18-19-33(45)43(39,42)10/h29-39H,11-28H2,1-10H3/t30-,31-,32+,33+,34?,35+,36+,37-,38+,39+,42-,43-,44-,45?/m1/s1.
What are the key properties of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate?
[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate has a molecular weight of 756.20 g/mol, XLogP of 10.61, 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-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,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] azetidine-1-carboxylate is sourced from PubChem (CID 58468853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).