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

C39H64N2O6 — CID 71459718

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

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 71459718) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-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: [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• PubChem CID: 71459718
• Molecular Formula: C39H64N2O6
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.48
• IUPAC Name: [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• SMILES: CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C39H64N2O6/c1-23(2)31(47-34(43)41-16-9-17-41)25-20-24(3)30-32(45-25)33(42)37(7)27-11-10-26-35(4,5)28(46-29-21-40(8)18-19-44-29)12-13-38(26)22-39(27,38)15-14-36(30,37)6/h23-33,42H,9-22H2,1-8H3/t24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,36-,37-,38-,39+/m1/s1
• InChIKey: GFSQCAFMURWYOZ-DNLWRZIXSA-N
• XLogP: 6.34
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-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 [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 71459718) is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-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 [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-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 [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The InChIKey is GFSQCAFMURWYOZ-DNLWRZIXSA-N. The full InChI is InChI=1S/C39H64N2O6/c1-23(2)31(47-34(43)41-16-9-17-41)25-20-24(3)30-32(45-25)33(42)37(7)27-11-10-26-35(4,5)28(46-29-21-40(8)18-19-44-29)12-13-38(26)22-39(27,38)15-14-36(30,37)6/h23-33,42H,9-22H2,1-8H3/t24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,36-,37-,38-,39+/m1/s1.

What are the key properties of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-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 656.95 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-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 71459718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).