(1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol

C36H61NO6 — CID 144551460

About (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol

(1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol (PubChem CID 144551460) has the molecular formula C36H61NO6 and a molecular weight of 603.88 g/mol. Its IUPAC name is (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol.

Molecular Properties

• Compound Name: (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol
• PubChem CID: 144551460
• Molecular Formula: C36H61NO6
• Molecular Weight: 603.88 g/mol
• Exact Mass: 603.45
• IUPAC Name: (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-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@@H](O[C@H]5CNCCO5)CCC45C[C@@]35CCC21C)C(C)(C)O
• InChI: InChI=1S/C36H61NO6/c1-9-40-30(32(5,6)39)22-18-21(2)27-28(42-22)29(38)34(8)24-11-10-23-31(3,4)25(43-26-19-37-16-17-41-26)12-13-35(23)20-36(24,35)15-14-33(27,34)7/h21-30,37-39H,9-20H2,1-8H3/t21-,22?,23+,24?,25+,26+,27+,28?,29+,30+,33?,34-,35?,36+/m1/s1
• InChIKey: XLYUJPGGOQGAGV-PLMYFGPISA-N
• XLogP: 5.31
• TPSA: 89.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol?

The IUPAC name of (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol (CID 144551460) is (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol.

What is the SMILES notation for (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol?

The canonical SMILES for (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-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@@H](O[C@H]5CNCCO5)CCC45C[C@@]35CCC21C)C(C)(C)O.

What is the InChIKey of (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol?

The InChIKey is XLYUJPGGOQGAGV-PLMYFGPISA-N. The full InChI is InChI=1S/C36H61NO6/c1-9-40-30(32(5,6)39)22-18-21(2)27-28(42-22)29(38)34(8)24-11-10-23-31(3,4)25(43-26-19-37-16-17-41-26)12-13-35(23)20-36(24,35)15-14-33(27,34)7/h21-30,37-39H,9-20H2,1-8H3/t21-,22?,23+,24?,25+,26+,27+,28?,29+,30+,33?,34-,35?,36+/m1/s1.

What are the key properties of (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol?

(1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol has a molecular weight of 603.88 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol is sourced from PubChem (CID 144551460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).