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

C43H71N3O6 — CID 71289814

About [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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 71289814) has the molecular formula C43H71N3O6 and a molecular weight of 726.06 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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: 71289814
• Molecular Formula: C43H71N3O6
• Molecular Weight: 726.06 g/mol
• Exact Mass: 725.53
• IUPAC Name: [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C43H71N3O6/c1-26(2)35(52-38(48)46-16-9-17-46)29-20-27(3)34-36(50-29)37(47)41(7)31-11-10-30-39(4,5)32(12-13-42(30)25-43(31,42)15-14-40(34,41)6)51-33-24-45(18-19-49-33)23-28-21-44(8)22-28/h26-37,47H,9-25H2,1-8H3/t27-,29?,30+,31?,32+,33+,34+,35-,36?,37+,40-,41-,42-,43+/m1/s1
• InChIKey: FPGXDOPGBGIMMN-RQMDYUHUSA-N
• XLogP: 6.27
• TPSA: 83.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.06
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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 71289814) is [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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 FPGXDOPGBGIMMN-RQMDYUHUSA-N. The full InChI is InChI=1S/C43H71N3O6/c1-26(2)35(52-38(48)46-16-9-17-46)29-20-27(3)34-36(50-29)37(47)41(7)31-11-10-30-39(4,5)32(12-13-42(30)25-43(31,42)15-14-40(34,41)6)51-33-24-45(18-19-49-33)23-28-21-44(8)22-28/h26-37,47H,9-25H2,1-8H3/t27-,29?,30+,31?,32+,33+,34+,35-,36?,37+,40-,41-,42-,43+/m1/s1.

What are the key properties of [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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 726.06 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-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 71289814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).