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

C36H60N2O7 — CID 144551098

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

[(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 144551098) has the molecular formula C36H60N2O7 and a molecular weight of 632.88 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 144551098
• Molecular Formula: C36H60N2O7
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.44
• IUPAC Name: [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C36H60N2O7/c1-20-17-22(30(32(5,6)41)43-21(2)39)44-28-27(20)33(7)13-14-35-19-34(35)12-11-25(45-26-18-38(8)15-16-42-26)31(3,4)23(34)9-10-24(35)36(33,37)29(28)40/h20,22-30,40-41H,9-19,37H2,1-8H3/t20-,22?,23+,24?,25+,26+,27+,28?,29+,30+,33-,34-,35+,36+/m1/s1
• InChIKey: IICNZRWSQWYHMX-HQNCIBHKSA-N
• XLogP: 3.87
• TPSA: 123.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 144551098) is [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

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

The InChIKey is IICNZRWSQWYHMX-HQNCIBHKSA-N. The full InChI is InChI=1S/C36H60N2O7/c1-20-17-22(30(32(5,6)41)43-21(2)39)44-28-27(20)33(7)13-14-35-19-34(35)12-11-25(45-26-18-38(8)15-16-42-26)31(3,4)23(34)9-10-24(35)36(33,37)29(28)40/h20,22-30,40-41H,9-19,37H2,1-8H3/t20-,22?,23+,24?,25+,26+,27+,28?,29+,30+,33-,34-,35+,36+/m1/s1.

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

[(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 632.88 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 144551098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).