[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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

C41H69NO7 — CID 58469148

About [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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 58469148) has the molecular formula C41H69NO7 and a molecular weight of 688.00 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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: 58469148
• Molecular Formula: C41H69NO7
• Molecular Weight: 688.00 g/mol
• Exact Mass: 687.51
• IUPAC Name: [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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]1CC(C)C2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(C)(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C41H69NO7/c1-24-20-26(34(37(8,9)45)47-25(2)43)48-32-31(24)38(10)16-17-41-22-40(41)15-14-29(49-30-21-42(18-19-46-30)23-35(3,4)5)36(6,7)27(40)12-13-28(41)39(38,11)33(32)44/h24,26-34,44-45H,12-23H2,1-11H3/t24?,26-,27+,28+,29+,30+,31?,32+,33+,34+,38-,39-,40-,41+/m1/s1
• InChIKey: FFMVLBIWDXCQCU-QMKXAMAXSA-N
• XLogP: 6.59
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.00
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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 58469148) is [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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]1CC(C)C2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(C)(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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 FFMVLBIWDXCQCU-QMKXAMAXSA-N. The full InChI is InChI=1S/C41H69NO7/c1-24-20-26(34(37(8,9)45)47-25(2)43)48-32-31(24)38(10)16-17-41-22-40(41)15-14-29(49-30-21-42(18-19-46-30)23-35(3,4)5)36(6,7)27(40)12-13-28(41)39(38,11)33(32)44/h24,26-34,44-45H,12-23H2,1-11H3/t24?,26-,27+,28+,29+,30+,31?,32+,33+,34+,38-,39-,40-,41+/m1/s1.

What are the key properties of [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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 688.00 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-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 58469148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).