N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide

C42H60F2N2O6 — CID 58469374

About N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide

N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide (PubChem CID 58469374) has the molecular formula C42H60F2N2O6 and a molecular weight of 726.95 g/mol. Its IUPAC name is N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide
• PubChem CID: 58469374
• Molecular Formula: C42H60F2N2O6
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.44
• IUPAC Name: N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide
• SMILES: CC(=O)N1CCOC(OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)C[C@H](CN(Cc7cc(F)cc(F)c7)C(C)=O)O[C@@H]6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1
• InChI: InChI=1S/C42H60F2N2O6/c1-24-16-30(21-46(26(3)48)20-27-17-28(43)19-29(44)18-27)51-36-35(24)39(6)12-13-42-23-41(42)11-10-33(52-34-22-45(25(2)47)14-15-50-34)38(4,5)31(41)8-9-32(42)40(39,7)37(36)49/h17-19,24,30-37,49H,8-16,20-23H2,1-7H3/t24?,30-,31+,32+,33?,34?,35?,36+,37+,39-,40-,41-,42+/m1/s1
• InChIKey: VCTOFIPADXSDOS-OYMRRJSZSA-N
• XLogP: 6.72
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?

The IUPAC name of N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide (CID 58469374) is N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide.

What is the SMILES notation for N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?

The canonical SMILES for N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide is CC(=O)N1CCOC(OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)C[C@H](CN(Cc7cc(F)cc(F)c7)C(C)=O)O[C@@H]6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.

What is the InChIKey of N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?

The InChIKey is VCTOFIPADXSDOS-OYMRRJSZSA-N. The full InChI is InChI=1S/C42H60F2N2O6/c1-24-16-30(21-46(26(3)48)20-27-17-28(43)19-29(44)18-27)51-36-35(24)39(6)12-13-42-23-41(42)11-10-33(52-34-22-45(25(2)47)14-15-50-34)38(4,5)31(41)8-9-32(42)40(39,7)37(36)49/h17-19,24,30-37,49H,8-16,20-23H2,1-7H3/t24?,30-,31+,32+,33?,34?,35?,36+,37+,39-,40-,41-,42+/m1/s1.

What are the key properties of N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?

N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide has a molecular weight of 726.95 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-18-(4-acetylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 58469374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).