[1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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

C38H62N2O6 — CID 163732400

About [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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

[1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 163732400) has the molecular formula C38H62N2O6 and a molecular weight of 642.92 g/mol. Its IUPAC name is [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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: [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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: 163732400
• Molecular Formula: C38H62N2O6
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.46
• IUPAC Name: [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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(OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2[C@@H](O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CNCCO5)CCC45CC35CCC21C
• InChI: InChI=1S/C38H62N2O6/c1-22(2)30(46-33(42)40-16-8-17-40)24-19-23(3)29-31(44-24)32(41)36(7)26-10-9-25-34(4,5)27(45-28-20-39-15-18-43-28)11-12-37(25)21-38(26,37)14-13-35(29,36)6/h22-32,39,41H,8-21H2,1-7H3/t23-,24?,25+,26?,27?,28+,29+,30?,31-,32+,35?,36-,37?,38?/m1/s1
• InChIKey: LASJPMHHZSVQIE-GTCSCDOHSA-N
• XLogP: 6.00
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 163732400) is [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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(OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2[C@@H](O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CNCCO5)CCC45CC35CCC21C.

What is the InChIKey of [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 LASJPMHHZSVQIE-GTCSCDOHSA-N. The full InChI is InChI=1S/C38H62N2O6/c1-22(2)30(46-33(42)40-16-8-17-40)24-19-23(3)29-31(44-24)32(41)36(7)26-10-9-25-34(4,5)27(45-28-20-39-15-18-43-28)11-12-37(25)21-38(26,37)14-13-35(29,36)6/h22-32,39,41H,8-21H2,1-7H3/t23-,24?,25+,26?,27?,28+,29+,30?,31-,32+,35?,36-,37?,38?/m1/s1.

What are the key properties of [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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?

[1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 642.92 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-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 163732400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).