(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C40H67NO7 — CID 58469828

About (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 58469828) has the molecular formula C40H67NO7 and a molecular weight of 673.98 g/mol. Its IUPAC name is (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

• Compound Name: (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• PubChem CID: 58469828
• Molecular Formula: C40H67NO7
• Molecular Weight: 673.98 g/mol
• Exact Mass: 673.49
• IUPAC Name: (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• 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(C6CCOC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C40H67NO7/c1-9-45-34(36(5,6)43)26-20-24(2)31-32(47-26)33(42)38(8)28-11-10-27-35(3,4)29(12-14-39(27)23-40(28,39)16-15-37(31,38)7)48-30-21-41(17-19-46-30)25-13-18-44-22-25/h24-34,42-43H,9-23H2,1-8H3/t24-,25?,26?,27+,28?,29?,30+,31+,32?,33+,34+,37-,38-,39-,40+/m1/s1
• InChIKey: ZJDCQSYDAKCDQO-XQSWWCJUSA-N
• XLogP: 5.81
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.98
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The IUPAC name of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 58469828) is (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

What is the SMILES notation for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The canonical SMILES for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol 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(C6CCOC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The InChIKey is ZJDCQSYDAKCDQO-XQSWWCJUSA-N. The full InChI is InChI=1S/C40H67NO7/c1-9-45-34(36(5,6)43)26-20-24(2)31-32(47-26)33(42)38(8)28-11-10-27-35(3,4)29(12-14-39(27)23-40(28,39)16-15-37(31,38)7)48-30-21-41(17-19-46-30)25-13-18-44-22-25/h24-34,42-43H,9-23H2,1-8H3/t24-,25?,26?,27+,28?,29?,30+,31+,32?,33+,34+,37-,38-,39-,40+/m1/s1.

What are the key properties of (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 673.98 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 58469828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).