[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C43H65NO7 — CID 71462012

About [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 71462012) has the molecular formula C43H65NO7 and a molecular weight of 707.99 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 71462012
• Molecular Formula: C43H65NO7
• Molecular Weight: 707.99 g/mol
• Exact Mass: 707.48
• IUPAC Name: [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([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@@H](O[C@H]5CN(Cc6ccccc6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C43H65NO7/c1-26-22-29(37(39(5,6)47)49-27(2)45)50-35-34(26)40(7)18-19-43-25-42(43)17-16-32(38(3,4)30(42)14-15-31(43)41(40,8)36(35)46)51-33-24-44(20-21-48-33)23-28-12-10-9-11-13-28/h9-13,26,29-37,46-47H,14-25H2,1-8H3/t26-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43+/m1/s1
• InChIKey: JKLSXRVGQNDGOR-HNLCVBAMSA-N
• XLogP: 6.75
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.99
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 71462012) is [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H]([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@@H](O[C@H]5CN(Cc6ccccc6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is JKLSXRVGQNDGOR-HNLCVBAMSA-N. The full InChI is InChI=1S/C43H65NO7/c1-26-22-29(37(39(5,6)47)49-27(2)45)50-35-34(26)40(7)18-19-43-25-42(43)17-16-32(38(3,4)30(42)14-15-31(43)41(40,8)36(35)46)51-33-24-44(20-21-48-33)23-28-12-10-9-11-13-28/h9-13,26,29-37,46-47H,14-25H2,1-8H3/t26-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43+/m1/s1.

What are the key properties of [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 707.99 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-benzylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 71462012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).