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

C42H61F2NO7 — CID 58469648

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

2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone (PubChem CID 58469648) has the molecular formula C42H61F2NO7 and a molecular weight of 729.95 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
• PubChem CID: 58469648
• Molecular Formula: C42H61F2NO7
• Molecular Weight: 729.95 g/mol
• Exact Mass: 729.44
• IUPAC Name: 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
• SMILES: CC1C[C@H](C(O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34CC35CCC(OC3CN(C(=O)Cc6cc(F)cc(F)c6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C42H61F2NO7/c1-23-16-27(35(47)38(4,5)49)51-34-33(23)39(6)12-13-42-22-41(42)11-10-30(37(2,3)28(41)8-9-29(42)40(39,7)36(34)48)52-32-21-45(14-15-50-32)31(46)19-24-17-25(43)20-26(44)18-24/h17-18,20,23,27-30,32-36,47-49H,8-16,19,21-22H2,1-7H3/t23?,27-,28+,29+,30?,32?,33?,34+,35?,36+,39-,40-,41?,42+/m1/s1
• InChIKey: AFLVYAZMYUNMPI-WOHPZQLYSA-N
• XLogP: 6.02
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.95
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone (CID 58469648) is 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone.

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

The canonical SMILES for 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone is CC1C[C@H](C(O)C(C)(C)O)O[C@H]2C1[C@@]1(C)CC[C@@]34CC35CCC(OC3CN(C(=O)Cc6cc(F)cc(F)c6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

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

The InChIKey is AFLVYAZMYUNMPI-WOHPZQLYSA-N. The full InChI is InChI=1S/C42H61F2NO7/c1-23-16-27(35(47)38(4,5)49)51-34-33(23)39(6)12-13-42-22-41(42)11-10-30(37(2,3)28(41)8-9-29(42)40(39,7)36(34)48)52-32-21-45(14-15-50-32)31(46)19-24-17-25(43)20-26(44)18-24/h17-18,20,23,27-30,32-36,47-49H,8-16,19,21-22H2,1-7H3/t23?,27-,28+,29+,30?,32?,33?,34+,35?,36+,39-,40-,41?,42+/m1/s1.

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

2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone has a molecular weight of 729.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorophenyl)-1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone is sourced from PubChem (CID 58469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).