1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone

C42H62FNO7 — CID 123183353

About 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone

1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone (PubChem CID 123183353) has the molecular formula C42H62FNO7 and a molecular weight of 711.96 g/mol. Its IUPAC name is 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone
• PubChem CID: 123183353
• Molecular Formula: C42H62FNO7
• Molecular Weight: 711.96 g/mol
• Exact Mass: 711.45
• IUPAC Name: 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone
• SMILES: C[C@@H]1CC([C@H](O)C(C)(C)O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)Cc6ccc(F)cc6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C42H62FNO7/c1-24-20-27(35(46)38(4,5)48)50-34-33(24)39(6)16-17-42-23-41(42)15-14-30(37(2,3)28(41)12-13-29(42)40(39,7)36(34)47)51-32-22-44(18-19-49-32)31(45)21-25-8-10-26(43)11-9-25/h8-11,24,27-30,32-36,46-48H,12-23H2,1-7H3/t24-,27?,28+,29?,30?,32+,33+,34?,35+,36+,39-,40-,41-,42+/m1/s1
• InChIKey: GYBAWBLIZBTYOS-WQYJSHFFSA-N
• XLogP: 5.88
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone (CID 123183353) is 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone is C[C@@H]1CC([C@H](O)C(C)(C)O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)Cc6ccc(F)cc6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone?

The InChIKey is GYBAWBLIZBTYOS-WQYJSHFFSA-N. The full InChI is InChI=1S/C42H62FNO7/c1-24-20-27(35(46)38(4,5)48)50-34-33(24)39(6)16-17-42-23-41(42)15-14-30(37(2,3)28(41)12-13-29(42)40(39,7)36(34)47)51-32-22-44(18-19-49-32)31(45)21-25-8-10-26(43)11-9-25/h8-11,24,27-30,32-36,46-48H,12-23H2,1-7H3/t24-,27?,28+,29?,30?,32+,33+,34?,35+,36+,39-,40-,41-,42+/m1/s1.

What are the key properties of 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone?

1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone has a molecular weight of 711.96 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-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]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 123183353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).