[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate

C42H54F2N2O5 — CID 123688008

About [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate

[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate (PubChem CID 123688008) has the molecular formula C42H54F2N2O5 and a molecular weight of 704.90 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate
• PubChem CID: 123688008
• Molecular Formula: C42H54F2N2O5
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.40
• IUPAC Name: [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate
• SMILES: CC(=O)N(Cc1cc(F)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)c5ccncc5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C42H54F2N2O5/c1-24-17-30(22-46(25(2)47)21-26-18-28(43)20-29(44)19-26)50-35-34(24)39(5)13-14-42-23-41(42)12-9-33(51-37(49)27-10-15-45-16-11-27)38(3,4)31(41)7-8-32(42)40(39,6)36(35)48/h10-11,15-16,18-20,24,30-36,48H,7-9,12-14,17,21-23H2,1-6H3/t24-,30?,31+,32?,33+,34+,35?,36+,39-,40-,41-,42+/m1/s1
• InChIKey: SSQKLWNMDGNLPA-AYKLQMHBSA-N
• XLogP: 7.75
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	7.75
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-[(3,5-difluorophenyl)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] pyridine-4-carboxylate?

The IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate (CID 123688008) is [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate.

What is the SMILES notation for [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate?

The canonical SMILES for [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate is CC(=O)N(Cc1cc(F)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)c5ccncc5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate?

The InChIKey is SSQKLWNMDGNLPA-AYKLQMHBSA-N. The full InChI is InChI=1S/C42H54F2N2O5/c1-24-17-30(22-46(25(2)47)21-26-18-28(43)20-29(44)19-26)50-35-34(24)39(5)13-14-42-23-41(42)12-9-33(51-37(49)27-10-15-45-16-11-27)38(3,4)31(41)7-8-32(42)40(39,6)36(35)48/h10-11,15-16,18-20,24,30-36,48H,7-9,12-14,17,21-23H2,1-6H3/t24-,30?,31+,32?,33+,34+,35?,36+,39-,40-,41-,42+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate?

[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)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] pyridine-4-carboxylate has a molecular weight of 704.90 g/mol, XLogP of 7.75, 6 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-[(3,5-difluorophenyl)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] pyridine-4-carboxylate is sourced from PubChem (CID 123688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).