2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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

C43H62F2N2O5 — CID 123384987

IUPAC2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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
SMILESC[C@@H]1CC(CNCc2cc(F)cc(F)c2)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C43H62F2N2O5/c1-25-16-30(22-46-21-27-17-28(44)20-29(45)18-27)51-37-36(25)40(4)12-13-43-24-42(43)11-10-33(39(2,3)31(42)8-9-32(43)41(40,5)38(37)49)52-35-23-47(14-15-50-35)34(48)19-26-6-7-26/h17-18,20,25-26,30-33,35-38,46,49H,6-16,19,21-24H2,1-5H3/t25-,30?,31+,32?,33?,35+,36+,37?,38+,40-,41-,42-,43+/m1/s1
InChIKeyXXBSOXJGKLNSHR-MFRSBZDFSA-N
MW724.97 g/mol
LogP7.24
Rot. Bonds8

About 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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

2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 123384987) has the molecular formula C43H62F2N2O5 and a molecular weight of 724.97 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 Name2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 CID123384987
Molecular FormulaC43H62F2N2O5
Molecular Weight724.97 g/mol
Exact Mass724.46
IUPAC Name2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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
SMILESC[C@@H]1CC(CNCc2cc(F)cc(F)c2)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C43H62F2N2O5/c1-25-16-30(22-46-21-27-17-28(44)20-29(45)18-27)51-37-36(25)40(4)12-13-43-24-42(43)11-10-33(39(2,3)31(42)8-9-32(43)41(40,5)38(37)49)52-35-23-47(14-15-50-35)34(48)19-26-6-7-26/h17-18,20,25-26,30-33,35-38,46,49H,6-16,19,21-24H2,1-5H3/t25-,30?,31+,32?,33?,35+,36+,37?,38+,40-,41-,42-,43+/m1/s1
InChIKeyXXBSOXJGKLNSHR-MFRSBZDFSA-N
XLogP7.24
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 123384987) is 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 C[C@@H]1CC(CNCc2cc(F)cc(F)c2)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 XXBSOXJGKLNSHR-MFRSBZDFSA-N. The full InChI is InChI=1S/C43H62F2N2O5/c1-25-16-30(22-46-21-27-17-28(44)20-29(45)18-27)51-37-36(25)40(4)12-13-43-24-42(43)11-10-33(39(2,3)31(42)8-9-32(43)41(40,5)38(37)49)52-35-23-47(14-15-50-35)34(48)19-26-6-7-26/h17-18,20,25-26,30-33,35-38,46,49H,6-16,19,21-24H2,1-5H3/t25-,30?,31+,32?,33?,35+,36+,37?,38+,40-,41-,42-,43+/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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?
2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 724.97 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,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 123384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).