1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone

C42H67F2NO7 — CID 71290529

About 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone

1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone (PubChem CID 71290529) has the molecular formula C42H67F2NO7 and a molecular weight of 735.99 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone.

Molecular Properties

• Compound Name: 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone
• PubChem CID: 71290529
• Molecular Formula: C42H67F2NO7
• Molecular Weight: 735.99 g/mol
• Exact Mass: 735.49
• IUPAC Name: 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone
• 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]5CN(CC(=O)C6CC(F)(F)C6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C42H67F2NO7/c1-9-49-35(37(5,6)48)27-18-24(2)32-33(51-27)34(47)39(8)29-11-10-28-36(3,4)30(12-13-40(28)23-41(29,40)15-14-38(32,39)7)52-31-22-45(16-17-50-31)21-26(46)25-19-42(43,44)20-25/h24-25,27-35,47-48H,9-23H2,1-8H3/t24-,27?,28+,29?,30+,31+,32+,33?,34+,35+,38-,39-,40-,41?/m1/s1
• InChIKey: BAIPTFNWCUJUFL-IYPYJZOGSA-N
• XLogP: 6.63
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.99
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone?

The IUPAC name of 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone (CID 71290529) is 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone.

What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone?

The canonical SMILES for 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone 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]5CN(CC(=O)C6CC(F)(F)C6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.

What is the InChIKey of 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone?

The InChIKey is BAIPTFNWCUJUFL-IYPYJZOGSA-N. The full InChI is InChI=1S/C42H67F2NO7/c1-9-49-35(37(5,6)48)27-18-24(2)32-33(51-27)34(47)39(8)29-11-10-28-36(3,4)30(12-13-40(28)23-41(29,40)15-14-38(32,39)7)52-31-22-45(16-17-50-31)21-26(46)25-19-42(43,44)20-25/h24-25,27-35,47-48H,9-23H2,1-8H3/t24-,27?,28+,29?,30+,31+,32+,33?,34+,35+,38-,39-,40-,41?/m1/s1.

What are the key properties of 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone?

1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone has a molecular weight of 735.99 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,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]ethanone is sourced from PubChem (CID 71290529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).