4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid

C40H67NO8 — CID 58470026

About 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid

4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid (PubChem CID 58470026) has the molecular formula C40H67NO8 and a molecular weight of 689.97 g/mol. Its IUPAC name is 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid
• PubChem CID: 58470026
• Molecular Formula: C40H67NO8
• Molecular Weight: 689.97 g/mol
• Exact Mass: 689.49
• IUPAC Name: 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid
• SMILES: CCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(CCCC(=O)O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C40H67NO8/c1-9-46-34(36(5,6)45)25-21-24(2)31-32(48-25)33(44)38(8)27-13-12-26-35(3,4)28(14-15-39(26)23-40(27,39)17-16-37(31,38)7)49-30-22-41(19-20-47-30)18-10-11-29(42)43/h24-28,30-34,44-45H,9-23H2,1-8H3,(H,42,43)/t24-,25?,26+,27?,28?,30+,31+,32?,33+,34+,37-,38-,39-,40+/m1/s1
• InChIKey: QMYFOJOMICXROU-AHLSXNOUSA-N
• XLogP: 5.88
• TPSA: 117.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.97
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid?

The IUPAC name of 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid (CID 58470026) is 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid.

What is the SMILES notation for 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid?

The canonical SMILES for 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid is CCO[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(CCCC(=O)O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid?

The InChIKey is QMYFOJOMICXROU-AHLSXNOUSA-N. The full InChI is InChI=1S/C40H67NO8/c1-9-46-34(36(5,6)45)25-21-24(2)31-32(48-25)33(44)38(8)27-13-12-26-35(3,4)28(14-15-39(26)23-40(27,39)17-16-37(31,38)7)49-30-22-41(19-20-47-30)18-10-11-29(42)43/h24-28,30-34,44-45H,9-23H2,1-8H3,(H,42,43)/t24-,25?,26+,27?,28?,30+,31+,32?,33+,34+,37-,38-,39-,40+/m1/s1.

What are the key properties of 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid?

4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid has a molecular weight of 689.97 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]butanoic acid is sourced from PubChem (CID 58470026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).