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

C41H65NO9 — CID 76795631

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

[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 76795631) has the molecular formula C41H65NO9 and a molecular weight of 715.97 g/mol. Its IUPAC name is [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 76795631
• Molecular Formula: C41H65NO9
• Molecular Weight: 715.97 g/mol
• Exact Mass: 715.47
• IUPAC Name: [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)OC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(=O)C6(C)COC6)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C41H65NO9/c1-23-18-25(33(36(5,6)46)49-24(2)43)50-31-30(23)38(8)14-15-41-20-40(41)13-12-28(35(3,4)26(40)10-11-27(41)39(38,9)32(31)44)51-29-19-42(16-17-48-29)34(45)37(7)21-47-22-37/h23,25-33,44,46H,10-22H2,1-9H3
• InChIKey: LFUCKXZVDBXWJE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 76795631) is [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

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

The canonical SMILES for [2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(=O)C6(C)COC6)CCO5)CCC45CC35CCC21C)C(C)(C)O.

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

The InChIKey is LFUCKXZVDBXWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65NO9/c1-23-18-25(33(36(5,6)46)49-24(2)43)50-31-30(23)38(8)14-15-41-20-40(41)13-12-28(35(3,4)26(40)10-11-27(41)39(38,9)32(31)44)51-29-19-42(16-17-48-29)34(45)37(7)21-47-22-37/h23,25-33,44,46H,10-22H2,1-9H3.

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

[2-hydroxy-1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 715.97 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-methyloxetane-3-carbonyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 76795631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).