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

C41H71NO4Si — CID 71287559

IUPAC[1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H](C(OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C41H71NO4Si/c1-12-47(13-2,14-3)46-35-34-32(27(6)24-29(44-34)33(26(4)5)45-36(43)42-22-15-23-42)38(10)20-21-41-25-40(41)19-18-28(7)37(8,9)30(40)16-17-31(41)39(35,38)11/h26-35H,12-25H2,1-11H3/t27-,28+,29-,30+,31+,32+,33?,34+,35+,38-,39-,40-,41+/m1/s1
InChIKeyPHFODXZFCBYOGA-PPQIXUCESA-N
MW670.11 g/mol
LogP10.33
Rot. Bonds8

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

[1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 71287559) has the molecular formula C41H71NO4Si and a molecular weight of 670.11 g/mol. Its IUPAC name is [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
PubChem CID71287559
Molecular FormulaC41H71NO4Si
Molecular Weight670.11 g/mol
Exact Mass669.52
IUPAC Name[1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H](C(OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C41H71NO4Si/c1-12-47(13-2,14-3)46-35-34-32(27(6)24-29(44-34)33(26(4)5)45-36(43)42-22-15-23-42)38(10)20-21-41-25-40(41)19-18-28(7)37(8,9)30(40)16-17-31(41)39(35,38)11/h26-35H,12-25H2,1-11H3/t27-,28+,29-,30+,31+,32+,33?,34+,35+,38-,39-,40-,41+/m1/s1
InChIKeyPHFODXZFCBYOGA-PPQIXUCESA-N
XLogP10.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.11
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The IUPAC name of [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 71287559) is [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.
What is the SMILES notation for [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The canonical SMILES for [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H](C(OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
What is the InChIKey of [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The InChIKey is PHFODXZFCBYOGA-PPQIXUCESA-N. The full InChI is InChI=1S/C41H71NO4Si/c1-12-47(13-2,14-3)46-35-34-32(27(6)24-29(44-34)33(26(4)5)45-36(43)42-22-15-23-42)38(10)20-21-41-25-40(41)19-18-28(7)37(8,9)30(40)16-17-31(41)39(35,38)11/h26-35H,12-25H2,1-11H3/t27-,28+,29-,30+,31+,32+,33?,34+,35+,38-,39-,40-,41+/m1/s1.
What are the key properties of [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
[1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate has a molecular weight of 670.11 g/mol, XLogP of 10.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is sourced from PubChem (CID 71287559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).