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

C44H74N2O7 — CID 71288612

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

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 71288612) has the molecular formula C44H74N2O7 and a molecular weight of 743.08 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]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

• Compound Name: (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• PubChem CID: 71288612
• Molecular Formula: C44H74N2O7
• Molecular Weight: 743.08 g/mol
• Exact Mass: 742.55
• IUPAC Name: (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• 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](O[C@H]5CN(C6CN(CC7(C)COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C44H74N2O7/c1-10-50-37(39(5,6)48)29-19-27(2)34-35(52-29)36(47)42(9)31-12-11-30-38(3,4)32(13-14-43(30)23-44(31,43)16-15-41(34,42)8)53-33-22-46(17-18-51-33)28-20-45(21-28)24-40(7)25-49-26-40/h27-37,47-48H,10-26H2,1-9H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,41-,42-,43-,44+/m1/s1
• InChIKey: QONROJWYMMJHRI-KYLTZZOSSA-N
• XLogP: 5.74
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.08
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 71288612) is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

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]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The canonical SMILES for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol 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](O[C@H]5CN(C6CN(CC7(C)COC7)C6)CCO5)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]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The InChIKey is QONROJWYMMJHRI-KYLTZZOSSA-N. The full InChI is InChI=1S/C44H74N2O7/c1-10-50-37(39(5,6)48)29-19-27(2)34-35(52-29)36(47)42(9)31-12-11-30-38(3,4)32(13-14-43(30)23-44(31,43)16-15-41(34,42)8)53-33-22-46(17-18-51-33)28-20-45(21-28)24-40(7)25-49-26-40/h27-37,47-48H,10-26H2,1-9H3/t27-,29-,30+,31+,32+,33+,34+,35+,36+,37+,41-,42-,43-,44+/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]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 743.08 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 71288612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).