azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate

C51H83ClN2O9Si — CID 123588713

IUPACazetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate
SMILESC1CNC1.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)CCC34C[C@@]35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H72O5Si.C7H4ClNO4.C3H7N/c1-11-47(12-2,13-3)46-36-35-33(27(6)24-28(44-35)34(42)26(4)5)38(9)21-22-41-25-40(41)20-19-31(45-32-16-14-15-23-43-32)37(7,8)29(40)17-18-30(41)39(36,38)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h26-36,42H,11-25H2,1-10H3;1-4H;4H,1-3H2/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,38-,39-,40-,41?;;/m1../s1
InChIKeyYATCHZBYJWNGSD-WYLIBWJRSA-N
MW931.77 g/mol
LogP12.07
Rot. Bonds11

About azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate

azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate (PubChem CID 123588713) has the molecular formula C51H83ClN2O9Si and a molecular weight of 931.77 g/mol. Its IUPAC name is azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Nameazetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate
PubChem CID123588713
Molecular FormulaC51H83ClN2O9Si
Molecular Weight931.77 g/mol
Exact Mass930.56
IUPAC Nameazetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate
SMILESC1CNC1.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)CCC34C[C@@]35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H72O5Si.C7H4ClNO4.C3H7N/c1-11-47(12-2,13-3)46-36-35-33(27(6)24-28(44-35)34(42)26(4)5)38(9)21-22-41-25-40(41)20-19-31(45-32-16-14-15-23-43-32)37(7,8)29(40)17-18-30(41)39(36,38)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h26-36,42H,11-25H2,1-10H3;1-4H;4H,1-3H2/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,38-,39-,40-,41?;;/m1../s1
InChIKeyYATCHZBYJWNGSD-WYLIBWJRSA-N
XLogP12.07
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.77
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate?
The IUPAC name of azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate (CID 123588713) is azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate is C1CNC1.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)CCC34C[C@@]35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate?
The InChIKey is YATCHZBYJWNGSD-WYLIBWJRSA-N. The full InChI is InChI=1S/C41H72O5Si.C7H4ClNO4.C3H7N/c1-11-47(12-2,13-3)46-36-35-33(27(6)24-28(44-35)34(42)26(4)5)38(9)21-22-41-25-40(41)20-19-31(45-32-16-14-15-23-43-32)37(7,8)29(40)17-18-30(41)39(36,38)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-4-3-1/h26-36,42H,11-25H2,1-10H3;1-4H;4H,1-3H2/t27-,28-,29+,30+,31?,32+,33+,34-,35+,36+,38-,39-,40-,41?;;/m1../s1.
What are the key properties of azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate?
azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate has a molecular weight of 931.77 g/mol, XLogP of 12.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;(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]propan-1-ol;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 123588713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).