(1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol

C39H66FNO5 — CID 89436295

About (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol

(1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol (PubChem CID 89436295) has the molecular formula C39H66FNO5 and a molecular weight of 647.96 g/mol. Its IUPAC name is (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol.

Molecular Properties

• Compound Name: (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol
• PubChem CID: 89436295
• Molecular Formula: C39H66FNO5
• Molecular Weight: 647.96 g/mol
• Exact Mass: 647.49
• IUPAC Name: (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol
• SMILES: CCO[C@@H]([C@H]1CC(C)C2[C@@H](C[C@@]3(C)[C@@H]4CCC5C(C)(C)[C@@H](O[C@H]6CN([C@@H](C)CF)CCO6)CC[C@@]56C[C@@]46CC[C@]23C)O1)C(C)(C)O
• InChI: InChI=1S/C39H66FNO5/c1-10-43-33(35(6,7)42)26-19-24(2)32-27(45-26)20-37(9)29-12-11-28-34(4,5)30(46-31-22-41(17-18-44-31)25(3)21-40)13-14-38(28)23-39(29,38)16-15-36(32,37)8/h24-33,42H,10-23H2,1-9H3/t24?,25-,26+,27+,28?,29-,30-,31-,32?,33-,36+,37-,38+,39-/m0/s1
• InChIKey: GJONEVDSOSVXRO-FXRDEGNBSA-N
• XLogP: 7.41
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.96
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol?

The IUPAC name of (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol (CID 89436295) is (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol.

What is the SMILES notation for (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol?

The canonical SMILES for (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol is CCO[C@@H]([C@H]1CC(C)C2[C@@H](C[C@@]3(C)[C@@H]4CCC5C(C)(C)[C@@H](O[C@H]6CN([C@@H](C)CF)CCO6)CC[C@@]56C[C@@]46CC[C@]23C)O1)C(C)(C)O.

What is the InChIKey of (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol?

The InChIKey is GJONEVDSOSVXRO-FXRDEGNBSA-N. The full InChI is InChI=1S/C39H66FNO5/c1-10-43-33(35(6,7)42)26-19-24(2)32-27(45-26)20-37(9)29-12-11-28-34(4,5)30(46-31-22-41(17-18-44-31)25(3)21-40)13-14-38(28)23-39(29,38)16-15-36(32,37)8/h24-33,42H,10-23H2,1-9H3/t24?,25-,26+,27+,28?,29-,30-,31-,32?,33-,36+,37-,38+,39-/m0/s1.

What are the key properties of (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol?

(1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol has a molecular weight of 647.96 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]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-methylpropan-2-ol is sourced from PubChem (CID 89436295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).