ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate

C41H67NO9 — CID 58469345

About ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate

ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate (PubChem CID 58469345) has the molecular formula C41H67NO9 and a molecular weight of 717.98 g/mol. Its IUPAC name is ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate
• PubChem CID: 58469345
• Molecular Formula: C41H67NO9
• Molecular Weight: 717.98 g/mol
• Exact Mass: 717.48
• IUPAC Name: ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate
• SMILES: CCOC(=O)CO[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
• InChI: InChI=1S/C41H67NO9/c1-9-47-30(43)22-49-35-33-32(24(2)18-26(50-33)34(44)37(5,6)45)38(7)14-15-41-23-40(41)13-12-29(36(3,4)27(40)10-11-28(41)39(35,38)8)51-31-19-42(16-17-48-31)25-20-46-21-25/h24-29,31-35,44-45H,9-23H2,1-8H3/t24-,26-,27+,28+,29+,31+,32+,33+,34+,35+,38-,39-,40-,41+/m1/s1
• InChIKey: OIYXHVGSRFQGMP-DXVDGACZSA-N
• XLogP: 4.96
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.98
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate (CID 58469345) is ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate is CCOC(=O)CO[C@H]1[C@H]2O[C@@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C6COC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.

What is the InChIKey of ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate?

The InChIKey is OIYXHVGSRFQGMP-DXVDGACZSA-N. The full InChI is InChI=1S/C41H67NO9/c1-9-47-30(43)22-49-35-33-32(24(2)18-26(50-33)34(44)37(5,6)45)38(7)14-15-41-23-40(41)13-12-29(36(3,4)27(40)10-11-28(41)39(35,38)8)51-31-19-42(16-17-48-31)25-20-46-21-25/h24-29,31-35,44-45H,9-23H2,1-8H3/t24-,26-,27+,28+,29+,31+,32+,33+,34+,35+,38-,39-,40-,41+/m1/s1.

What are the key properties of ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate?

ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate has a molecular weight of 717.98 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-yl]oxy]acetate is sourced from PubChem (CID 58469345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).