[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate

C43H69NO9 — CID 77429185

About [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate

[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate (PubChem CID 77429185) has the molecular formula C43H69NO9 and a molecular weight of 744.02 g/mol. Its IUPAC name is [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate.

Molecular Properties

• Compound Name: [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate
• PubChem CID: 77429185
• Molecular Formula: C43H69NO9
• Molecular Weight: 744.02 g/mol
• Exact Mass: 743.50
• IUPAC Name: [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate
• SMILES: CC1CC(C(OC(=O)C2CCOCC2)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C6COC6)CCO3)C(C)(C)C5CCC4C1(C)C2O
• InChI: InChI=1S/C43H69NO9/c1-25-20-28(36(39(4,5)47)53-37(46)26-11-17-48-18-12-26)51-34-33(25)40(6)14-15-43-24-42(43)13-10-31(52-32-21-44(16-19-50-32)27-22-49-23-27)38(2,3)29(42)8-9-30(43)41(40,7)35(34)45/h25-36,45,47H,8-24H2,1-7H3
• InChIKey: BKNYBWFSSBFHFP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.02
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate?

The IUPAC name of [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate (CID 77429185) is [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate.

What is the SMILES notation for [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate?

The canonical SMILES for [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate is CC1CC(C(OC(=O)C2CCOCC2)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C6COC6)CCO3)C(C)(C)C5CCC4C1(C)C2O.

What is the InChIKey of [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate?

The InChIKey is BKNYBWFSSBFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69NO9/c1-25-20-28(36(39(4,5)47)53-37(46)26-11-17-48-18-12-26)51-34-33(25)40(6)14-15-43-24-42(43)13-10-31(52-32-21-44(16-19-50-32)27-22-49-23-27)38(2,3)29(42)8-9-30(43)41(40,7)35(34)45/h25-36,45,47H,8-24H2,1-7H3.

What are the key properties of [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate?

[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate has a molecular weight of 744.02 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] oxane-4-carboxylate is sourced from PubChem (CID 77429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).