2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide

C42H61F2N3O6 — CID 58469835

IUPAC2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(CC(N)=O)CCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C42H61F2N3O6/c1-24-15-29(20-47(25(2)48)19-26-16-27(43)18-28(44)17-26)52-36-35(24)39(5)11-12-42-23-41(42)10-9-32(53-34-22-46(13-14-51-34)21-33(45)49)38(3,4)30(41)7-8-31(42)40(39,6)37(36)50/h16-18,24,29-32,34-37,50H,7-15,19-23H2,1-6H3,(H2,45,49)/t24-,29-,30+,31+,32?,34?,35+,36+,37+,39-,40-,41?,42+/m1/s1
InChIKeyFPQSJRGEMROSLE-BPGHTLMNSA-N
MW741.96 g/mol
LogP5.66
Rot. Bonds8

About 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide

2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide (PubChem CID 58469835) has the molecular formula C42H61F2N3O6 and a molecular weight of 741.96 g/mol. Its IUPAC name is 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide
PubChem CID58469835
Molecular FormulaC42H61F2N3O6
Molecular Weight741.96 g/mol
Exact Mass741.45
IUPAC Name2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(CC(N)=O)CCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C42H61F2N3O6/c1-24-15-29(20-47(25(2)48)19-26-16-27(43)18-28(44)17-26)52-36-35(24)39(5)11-12-42-23-41(42)10-9-32(53-34-22-46(13-14-51-34)21-33(45)49)38(3,4)30(41)7-8-31(42)40(39,6)37(36)50/h16-18,24,29-32,34-37,50H,7-15,19-23H2,1-6H3,(H2,45,49)/t24-,29-,30+,31+,32?,34?,35+,36+,37+,39-,40-,41?,42+/m1/s1
InChIKeyFPQSJRGEMROSLE-BPGHTLMNSA-N
XLogP5.66
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.96
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide?
The IUPAC name of 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide (CID 58469835) is 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide.
What is the SMILES notation for 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide?
The canonical SMILES for 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide is CC(=O)N(Cc1cc(F)cc(F)c1)C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(CC(N)=O)CCO5)CCC45C[C@@]35CC[C@]21C.
What is the InChIKey of 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide?
The InChIKey is FPQSJRGEMROSLE-BPGHTLMNSA-N. The full InChI is InChI=1S/C42H61F2N3O6/c1-24-15-29(20-47(25(2)48)19-26-16-27(43)18-28(44)17-26)52-36-35(24)39(5)11-12-42-23-41(42)10-9-32(53-34-22-46(13-14-51-34)21-33(45)49)38(3,4)30(41)7-8-31(42)40(39,6)37(36)50/h16-18,24,29-32,34-37,50H,7-15,19-23H2,1-6H3,(H2,45,49)/t24-,29-,30+,31+,32?,34?,35+,36+,37+,39-,40-,41?,42+/m1/s1.
What are the key properties of 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide?
2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide has a molecular weight of 741.96 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-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]oxy]morpholin-4-yl]acetamide is sourced from PubChem (CID 58469835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).