[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate

C39H64N2O6 — CID 71289722

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate (PubChem CID 71289722) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate
• PubChem CID: 71289722
• Molecular Formula: C39H64N2O6
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.48
• IUPAC Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate
• SMILES: CCO[C@@H]([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](OC(=O)N5CC(N6CCC6)C5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C39H64N2O6/c1-9-45-32(35(5,6)44)25-19-23(2)29-30(46-25)31(42)37(8)27-12-11-26-34(3,4)28(47-33(43)41-20-24(21-41)40-17-10-18-40)13-14-38(26)22-39(27,38)16-15-36(29,37)7/h23-32,42,44H,9-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,36-,37-,38-,39+/m1/s1
• InChIKey: AZNJLLJIPPHJRL-ICNGRBABSA-N
• XLogP: 5.87
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate?

The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate (CID 71289722) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate.

What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate?

The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate is CCO[C@@H]([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](OC(=O)N5CC(N6CCC6)C5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate?

The InChIKey is AZNJLLJIPPHJRL-ICNGRBABSA-N. The full InChI is InChI=1S/C39H64N2O6/c1-9-45-32(35(5,6)44)25-19-23(2)29-30(46-25)31(42)37(8)27-12-11-26-34(3,4)28(47-33(43)41-20-24(21-41)40-17-10-18-40)13-14-38(26)22-39(27,38)16-15-36(29,37)7/h23-32,42,44H,9-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,36-,37-,38-,39+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate?

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate has a molecular weight of 656.95 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(azetidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 71289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).