[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate

C44H59FN2O5 — CID 123199228

About [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate

[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate (PubChem CID 123199228) has the molecular formula C44H59FN2O5 and a molecular weight of 714.96 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
• PubChem CID: 123199228
• Molecular Formula: C44H59FN2O5
• Molecular Weight: 714.96 g/mol
• Exact Mass: 714.44
• IUPAC Name: [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
• SMILES: CC(=O)N(Cc1cc(C)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C44H59FN2O5/c1-26-18-29(21-30(45)19-26)23-47(28(3)48)24-32-20-27(2)37-38(51-32)39(50)42(7)34-12-11-33-40(4,5)35(52-36(49)22-31-10-8-9-17-46-31)13-14-43(33)25-44(34,43)16-15-41(37,42)6/h8-10,17-19,21,27,32-35,37-39,50H,11-16,20,22-25H2,1-7H3/t27-,32?,33+,34?,35+,37+,38?,39+,41-,42-,43-,44+/m1/s1
• InChIKey: VSWKGUFCWFLCOO-WAHBBBAWSA-N
• XLogP: 7.85
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.96
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?

The IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate (CID 123199228) is [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate.

What is the SMILES notation for [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?

The canonical SMILES for [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate is CC(=O)N(Cc1cc(C)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)Cc5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?

The InChIKey is VSWKGUFCWFLCOO-WAHBBBAWSA-N. The full InChI is InChI=1S/C44H59FN2O5/c1-26-18-29(21-30(45)19-26)23-47(28(3)48)24-32-20-27(2)37-38(51-32)39(50)42(7)34-12-11-33-40(4,5)35(52-36(49)22-31-10-8-9-17-46-31)13-14-43(33)25-44(34,43)16-15-41(37,42)6/h8-10,17-19,21,27,32-35,37-39,50H,11-16,20,22-25H2,1-7H3/t27-,32?,33+,34?,35+,37+,38?,39+,41-,42-,43-,44+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate?

[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate has a molecular weight of 714.96 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 123199228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).