tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate

C45H79NO7Si — CID 71287898

IUPACtert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CC[C@H](O[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C45H79NO7Si/c1-14-54(15-2,16-3)53-38-37-35(29(6)25-30(50-37)36(47)28(4)5)42(12)21-22-45-27-44(45)20-19-33(41(10,11)31(44)17-18-32(45)43(38,42)13)51-34-26-46(23-24-49-34)39(48)52-40(7,8)9/h28-38,47H,14-27H2,1-13H3/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38+,42-,43-,44?,45+/m1/s1
InChIKeyWQFYSXUCNPGTPB-GOZSGFLBSA-N
MW774.21 g/mol
LogP9.82
Rot. Bonds9

About tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate

tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate (PubChem CID 71287898) has the molecular formula C45H79NO7Si and a molecular weight of 774.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
PubChem CID71287898
Molecular FormulaC45H79NO7Si
Molecular Weight774.21 g/mol
Exact Mass773.56
IUPAC Nametert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CC[C@H](O[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C45H79NO7Si/c1-14-54(15-2,16-3)53-38-37-35(29(6)25-30(50-37)36(47)28(4)5)42(12)21-22-45-27-44(45)20-19-33(41(10,11)31(44)17-18-32(45)43(38,42)13)51-34-26-46(23-24-49-34)39(48)52-40(7,8)9/h28-38,47H,14-27H2,1-13H3/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38+,42-,43-,44?,45+/m1/s1
InChIKeyWQFYSXUCNPGTPB-GOZSGFLBSA-N
XLogP9.82
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.21
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate (CID 71287898) is tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CC[C@H](O[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
What is the InChIKey of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?
The InChIKey is WQFYSXUCNPGTPB-GOZSGFLBSA-N. The full InChI is InChI=1S/C45H79NO7Si/c1-14-54(15-2,16-3)53-38-37-35(29(6)25-30(50-37)36(47)28(4)5)42(12)21-22-45-27-44(45)20-19-33(41(10,11)31(44)17-18-32(45)43(38,42)13)51-34-26-46(23-24-49-34)39(48)52-40(7,8)9/h28-38,47H,14-27H2,1-13H3/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38+,42-,43-,44?,45+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate has a molecular weight of 774.21 g/mol, XLogP of 9.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1R)-1-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate is sourced from PubChem (CID 71287898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).