[(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] 2-pyridin-3-ylacetate

C43H56F2N2O5 — CID 123525623

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] 2-pyridin-3-ylacetate

[(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] 2-pyridin-3-ylacetate (PubChem CID 123525623) has the molecular formula C43H56F2N2O5 and a molecular weight of 718.93 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] 2-pyridin-3-ylacetate.

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] 2-pyridin-3-ylacetate
• PubChem CID: 123525623
• Molecular Formula: C43H56F2N2O5
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.42
• 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] 2-pyridin-3-ylacetate
• 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)Cc5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C43H56F2N2O5/c1-25-16-31(23-47(26(2)48)22-28-17-29(44)20-30(45)18-28)51-37-36(25)40(5)13-14-43-24-42(43)12-11-34(52-35(49)19-27-8-7-15-46-21-27)39(3,4)32(42)9-10-33(43)41(40,6)38(37)50/h7-8,15,17-18,20-21,25,31-34,36-38,50H,9-14,16,19,22-24H2,1-6H3/t25-,31?,32+,33?,34+,36+,37?,38+,40-,41-,42-,43+/m1/s1
• InChIKey: MVUPSUFLLNLMBZ-HJONDLSSSA-N
• XLogP: 7.68
• 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	718.93
LogP ≤ 5	7.68
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] 2-pyridin-3-ylacetate?

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] 2-pyridin-3-ylacetate (CID 123525623) 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] 2-pyridin-3-ylacetate.

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] 2-pyridin-3-ylacetate?

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] 2-pyridin-3-ylacetate 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)Cc5cccnc5)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] 2-pyridin-3-ylacetate?

The InChIKey is MVUPSUFLLNLMBZ-HJONDLSSSA-N. The full InChI is InChI=1S/C43H56F2N2O5/c1-25-16-31(23-47(26(2)48)22-28-17-29(44)20-30(45)18-28)51-37-36(25)40(5)13-14-43-24-42(43)12-11-34(52-35(49)19-27-8-7-15-46-21-27)39(3,4)32(42)9-10-33(43)41(40,6)38(37)50/h7-8,15,17-18,20-21,25,31-34,36-38,50H,9-14,16,19,22-24H2,1-6H3/t25-,31?,32+,33?,34+,36+,37?,38+,40-,41-,42-,43+/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] 2-pyridin-3-ylacetate?

[(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] 2-pyridin-3-ylacetate has a molecular weight of 718.93 g/mol, XLogP of 7.68, 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-[(3,5-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] 2-pyridin-3-ylacetate is sourced from PubChem (CID 123525623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).