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

C43H70N2O7 — CID 76795696

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

[1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 76795696) has the molecular formula C43H70N2O7 and a molecular weight of 727.04 g/mol. Its IUPAC name is [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• PubChem CID: 76795696
• Molecular Formula: C43H70N2O7
• Molecular Weight: 727.04 g/mol
• Exact Mass: 726.52
• IUPAC Name: [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• SMILES: CC(C)CC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(OC(=O)N7CCC7)C(C)C)OC6C(O)C3(C)C5CCC4C2(C)C)C1
• InChI: InChI=1S/C43H70N2O7/c1-25(2)21-32(46)45-19-20-49-33(23-45)51-31-13-14-42-24-43(42)16-15-40(8)34-27(5)22-28(35(26(3)4)52-38(48)44-17-10-18-44)50-36(34)37(47)41(40,9)30(43)12-11-29(42)39(31,6)7/h25-31,33-37,47H,10-24H2,1-9H3
• InChIKey: NSZIWXYNWHILHV-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.04
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 76795696) is [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

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

The canonical SMILES for [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is CC(C)CC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(OC(=O)N7CCC7)C(C)C)OC6C(O)C3(C)C5CCC4C2(C)C)C1.

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

The InChIKey is NSZIWXYNWHILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O7/c1-25(2)21-32(46)45-19-20-49-33(23-45)51-31-13-14-42-24-43(42)16-15-40(8)34-27(5)22-28(35(26(3)4)52-38(48)44-17-10-18-44)50-36(34)37(47)41(40,9)30(43)12-11-29(42)39(31,6)7/h25-31,33-37,47H,10-24H2,1-9H3.

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

[1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate has a molecular weight of 727.04 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is sourced from PubChem (CID 76795696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).