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

C44H74N2O8 — CID 71509938

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

[(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 71509938) has the molecular formula C44H74N2O8 and a molecular weight of 759.08 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 71509938
• Molecular Formula: C44H74N2O8
• Molecular Weight: 759.08 g/mol
• Exact Mass: 758.54
• IUPAC Name: [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H](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(CC(C)(C)O)C6)CCO5)CCC45CC35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C44H74N2O8/c1-26-19-29(37(40(7,8)50)52-27(2)47)53-35-34(26)41(9)15-16-44-24-43(44)14-13-32(39(5,6)30(43)11-12-31(44)42(41,10)36(35)48)54-33-23-45(17-18-51-33)20-28-21-46(22-28)25-38(3,4)49/h26,28-37,48-50H,11-25H2,1-10H3/t26-,29?,30+,31?,32+,33+,34+,35?,36+,37+,41-,42-,43?,44?/m1/s1
• InChIKey: XQYBSEGSCKFXOL-CSASQYSDSA-N
• XLogP: 5.25
• TPSA: 121.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 71509938) is [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

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

The canonical SMILES for [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H](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(CC(C)(C)O)C6)CCO5)CCC45CC35CC[C@]21C)C(C)(C)O.

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

The InChIKey is XQYBSEGSCKFXOL-CSASQYSDSA-N. The full InChI is InChI=1S/C44H74N2O8/c1-26-19-29(37(40(7,8)50)52-27(2)47)53-35-34(26)41(9)15-16-44-24-43(44)14-13-32(39(5,6)30(43)11-12-31(44)42(41,10)36(35)48)54-33-23-45(17-18-51-33)20-28-21-46(22-28)25-38(3,4)49/h26,28-37,48-50H,11-25H2,1-10H3/t26-,29?,30+,31?,32+,33+,34+,35?,36+,37+,41-,42-,43?,44?/m1/s1.

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

[(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 759.08 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 71509938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).