[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

C36H59NO7 — CID 58469012

About [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 58469012) has the molecular formula C36H59NO7 and a molecular weight of 617.87 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 58469012
• Molecular Formula: C36H59NO7
• Molecular Weight: 617.87 g/mol
• Exact Mass: 617.43
• IUPAC Name: [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C36H59NO7/c1-20-17-22(30(32(5,6)40)42-21(2)38)43-28-27(20)33(7)13-14-36-19-35(36)12-11-25(44-26-18-37-15-16-41-26)31(3,4)23(35)9-10-24(36)34(33,8)29(28)39/h20,22-30,37,39-40H,9-19H2,1-8H3/t20?,22-,23+,24+,25+,26+,27?,28?,29+,30+,33-,34-,35-,36+/m1/s1
• InChIKey: RPCBFFKQNDCPLJ-IURSJOJOSA-N
• XLogP: 4.83
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.87
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The IUPAC name of [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 58469012) is [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The InChIKey is RPCBFFKQNDCPLJ-IURSJOJOSA-N. The full InChI is InChI=1S/C36H59NO7/c1-20-17-22(30(32(5,6)40)42-21(2)38)43-28-27(20)33(7)13-14-36-19-35(36)12-11-25(44-26-18-37-15-16-41-26)31(3,4)23(35)9-10-24(36)34(33,8)29(28)39/h20,22-30,37,39-40H,9-19H2,1-8H3/t20?,22-,23+,24+,25+,26+,27?,28?,29+,30+,33-,34-,35-,36+/m1/s1.

What are the key properties of [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 617.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 58469012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).