[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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

C40H63N3O7 — CID 58469412

About [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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 58469412) has the molecular formula C40H63N3O7 and a molecular weight of 697.96 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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: 58469412
• Molecular Formula: C40H63N3O7
• Molecular Weight: 697.96 g/mol
• Exact Mass: 697.47
• IUPAC Name: [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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]([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(Cc6cnc[nH]6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C40H63N3O7/c1-23-17-26(34(36(5,6)46)48-24(2)44)49-32-31(23)37(7)13-14-40-21-39(40)12-11-29(35(3,4)27(39)9-10-28(40)38(37,8)33(32)45)50-30-20-43(15-16-47-30)19-25-18-41-22-42-25/h18,22-23,26-34,45-46H,9-17,19-21H2,1-8H3,(H,41,42)/t23-,26-,27+,28+,29+,30+,31+,32+,33+,34+,37-,38-,39-,40+/m1/s1
• InChIKey: OWUNUCVWKQKHTR-GWKIDADSSA-N
• XLogP: 5.47
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.96
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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 58469412) is [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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]([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(Cc6cnc[nH]6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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 OWUNUCVWKQKHTR-GWKIDADSSA-N. The full InChI is InChI=1S/C40H63N3O7/c1-23-17-26(34(36(5,6)46)48-24(2)44)49-32-31(23)37(7)13-14-40-21-39(40)12-11-29(35(3,4)27(39)9-10-28(40)38(37,8)33(32)45)50-30-20-43(15-16-47-30)19-25-18-41-22-42-25/h18,22-23,26-34,45-46H,9-17,19-21H2,1-8H3,(H,41,42)/t23-,26-,27+,28+,29+,30+,31+,32+,33+,34+,37-,38-,39-,40+/m1/s1.

What are the key properties of [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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 697.96 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(1H-imidazol-5-ylmethyl)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 58469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).