(1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

C44H77NO6Si — CID 71289626

IUPAC(1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CC[C@H](O[C@H]3CN(C6CCC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C44H77NO6Si/c1-11-52(12-2,13-3)51-38-36-35(28(4)25-30(49-36)37(46)40(7,8)47)41(9)21-22-44-27-43(44)20-19-33(39(5,6)31(43)17-18-32(44)42(38,41)10)50-34-26-45(23-24-48-34)29-15-14-16-29/h28-38,46-47H,11-27H2,1-10H3/t28-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44?/m1/s1
InChIKeyXZOAYXNMJJVYIQ-OZKLLWRFSA-N
MW744.19 g/mol
LogP8.56
Rot. Bonds10

About (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

(1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (PubChem CID 71289626) has the molecular formula C44H77NO6Si and a molecular weight of 744.19 g/mol. Its IUPAC name is (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
PubChem CID71289626
Molecular FormulaC44H77NO6Si
Molecular Weight744.19 g/mol
Exact Mass743.55
IUPAC Name(1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CC[C@H](O[C@H]3CN(C6CCC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C44H77NO6Si/c1-11-52(12-2,13-3)51-38-36-35(28(4)25-30(49-36)37(46)40(7,8)47)41(9)21-22-44-27-43(44)20-19-33(39(5,6)31(43)17-18-32(44)42(38,41)10)50-34-26-45(23-24-48-34)29-15-14-16-29/h28-38,46-47H,11-27H2,1-10H3/t28-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44?/m1/s1
InChIKeyXZOAYXNMJJVYIQ-OZKLLWRFSA-N
XLogP8.56
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.19
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
The IUPAC name of (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (CID 71289626) is (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CCC34C[C@@]35CC[C@H](O[C@H]3CN(C6CCC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
What is the InChIKey of (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
The InChIKey is XZOAYXNMJJVYIQ-OZKLLWRFSA-N. The full InChI is InChI=1S/C44H77NO6Si/c1-11-52(12-2,13-3)51-38-36-35(28(4)25-30(49-36)37(46)40(7,8)47)41(9)21-22-44-27-43(44)20-19-33(39(5,6)31(43)17-18-32(44)42(38,41)10)50-34-26-45(23-24-48-34)29-15-14-16-29/h28-38,46-47H,11-27H2,1-10H3/t28-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44?/m1/s1.
What are the key properties of (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?
(1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol has a molecular weight of 744.19 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-cyclobutylmorpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 71289626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).