1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone

C40H58F2N2O5 — CID 58469332

IUPAC1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOC(OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)C[C@H](CNCc7cc(F)cc(F)c7)O[C@@H]6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1
InChIInChI=1S/C40H58F2N2O5/c1-23-15-28(20-43-19-25-16-26(41)18-27(42)17-25)48-34-33(23)37(5)11-12-40-22-39(40)10-9-31(49-32-21-44(24(2)45)13-14-47-32)36(3,4)29(39)7-8-30(40)38(37,6)35(34)46/h16-18,23,28-35,43,46H,7-15,19-22H2,1-6H3/t23?,28-,29+,30+,31?,32?,33?,34+,35+,37-,38-,39-,40+/m1/s1
InChIKeyWUGHLDOVNXWKLY-VPMIMTQTSA-N
MW684.91 g/mol
LogP6.46
Rot. Bonds6

About 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone

1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone (PubChem CID 58469332) has the molecular formula C40H58F2N2O5 and a molecular weight of 684.91 g/mol. Its IUPAC name is 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone
PubChem CID58469332
Molecular FormulaC40H58F2N2O5
Molecular Weight684.91 g/mol
Exact Mass684.43
IUPAC Name1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOC(OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)C[C@H](CNCc7cc(F)cc(F)c7)O[C@@H]6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1
InChIInChI=1S/C40H58F2N2O5/c1-23-15-28(20-43-19-25-16-26(41)18-27(42)17-25)48-34-33(23)37(5)11-12-40-22-39(40)10-9-31(49-32-21-44(24(2)45)13-14-47-32)36(3,4)29(39)7-8-30(40)38(37,6)35(34)46/h16-18,23,28-35,43,46H,7-15,19-22H2,1-6H3/t23?,28-,29+,30+,31?,32?,33?,34+,35+,37-,38-,39-,40+/m1/s1
InChIKeyWUGHLDOVNXWKLY-VPMIMTQTSA-N
XLogP6.46
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone?
The IUPAC name of 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone (CID 58469332) is 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone?
The canonical SMILES for 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone is CC(=O)N1CCOC(OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)C[C@H](CNCc7cc(F)cc(F)c7)O[C@@H]6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.
What is the InChIKey of 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone?
The InChIKey is WUGHLDOVNXWKLY-VPMIMTQTSA-N. The full InChI is InChI=1S/C40H58F2N2O5/c1-23-15-28(20-43-19-25-16-26(41)18-27(42)17-25)48-34-33(23)37(5)11-12-40-22-39(40)10-9-31(49-32-21-44(24(2)45)13-14-47-32)36(3,4)29(39)7-8-30(40)38(37,6)35(34)46/h16-18,23,28-35,43,46H,7-15,19-22H2,1-6H3/t23?,28-,29+,30+,31?,32?,33?,34+,35+,37-,38-,39-,40+/m1/s1.
What are the key properties of 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone?
1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone has a molecular weight of 684.91 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,21R)-8-[[(3,5-difluorophenyl)methylamino]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]oxy]morpholin-4-yl]ethanone is sourced from PubChem (CID 58469332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).