1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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

C78H117IN2O12S — CID 158414344

About 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 158414344) has the molecular formula C78H117IN2O12S and a molecular weight of 1433.77 g/mol. Its IUPAC name is 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 Name: 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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: 158414344
• Molecular Formula: C78H117IN2O12S
• Molecular Weight: 1433.77 g/mol
• Exact Mass: 1432.74
• IUPAC Name: 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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
• SMILES: C[C@@H]1C[C@H](CI)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.C[C@@H]1C[C@H](CS(=O)(=O)c2ccccc2)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C42H61NO7S.C36H56INO5/c1-26-21-28(24-51(46,47)29-9-7-6-8-10-29)49-36-35(26)39(4)17-18-42-25-41(42)16-15-32(38(2,3)30(41)13-14-31(42)40(39,5)37(36)45)50-34-23-43(19-20-48-34)33(44)22-27-11-12-27;1-21-16-23(18-37)42-30-29(21)33(4)12-13-36-20-35(36)11-10-26(32(2,3)24(35)8-9-25(36)34(33,5)31(30)40)43-28-19-38(14-15-41-28)27(39)17-22-6-7-22/h6-10,26-28,30-32,34-37,45H,11-25H2,1-5H3;21-26,28-31,40H,6-20H2,1-5H3/t26-,28-,30+,31+,32?,34+,35+,36+,37+,39-,40-,41-,42+;21-,23-,24+,25+,26?,28+,29+,30+,31+,33-,34-,35-,36+/m11/s1
• InChIKey: GZRVSDOSBSPWOY-MIRAFFGGSA-N
• XLogP: 13.25
• TPSA: 170.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.77
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 158414344) is 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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]1C[C@H](CI)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.C[C@@H]1C[C@H](CS(=O)(=O)c2ccccc2)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

What is the InChIKey of 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 GZRVSDOSBSPWOY-MIRAFFGGSA-N. The full InChI is InChI=1S/C42H61NO7S.C36H56INO5/c1-26-21-28(24-51(46,47)29-9-7-6-8-10-29)49-36-35(26)39(4)17-18-42-25-41(42)16-15-32(38(2,3)30(41)13-14-31(42)40(39,5)37(36)45)50-34-23-43(19-20-48-34)33(44)22-27-11-12-27;1-21-16-23(18-37)42-30-29(21)33(4)12-13-36-20-35(36)11-10-26(32(2,3)24(35)8-9-25(36)34(33,5)31(30)40)43-28-19-38(14-15-41-28)27(39)17-22-6-7-22/h6-10,26-28,30-32,34-37,45H,11-25H2,1-5H3;21-26,28-31,40H,6-20H2,1-5H3/t26-,28-,30+,31+,32?,34+,35+,36+,37+,39-,40-,41-,42+;21-,23-,24+,25+,26?,28+,29+,30+,31+,33-,34-,35-,36+/m11/s1.

What are the key properties of 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 1433.77 g/mol, XLogP of 13.25, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 158414344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).