tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate

C43H70N2O9 — CID 76796167

About tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate

tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate (PubChem CID 76796167) has the molecular formula C43H70N2O9 and a molecular weight of 759.04 g/mol. Its IUPAC name is tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate
• PubChem CID: 76796167
• Molecular Formula: C43H70N2O9
• Molecular Weight: 759.04 g/mol
• Exact Mass: 758.51
• IUPAC Name: tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate
• SMILES: CC1CC(C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)C6CN(C(=O)OC(C)(C)C)C6)CCO3)C(C)(C)C5CCC4C1(C)C2O
• InChI: InChI=1S/C43H70N2O9/c1-24-19-26(33(46)39(7,8)50)52-32-31(24)40(9)15-16-43-23-42(43)14-13-29(38(5,6)27(42)11-12-28(43)41(40,10)34(32)47)53-30-22-44(17-18-51-30)35(48)25-20-45(21-25)36(49)54-37(2,3)4/h24-34,46-47,50H,11-23H2,1-10H3
• InChIKey: SMNMFZWXCOOKGF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 138.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate (CID 76796167) is tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate is CC1CC(C(O)C(C)(C)O)OC2C1C1(C)CCC34CC35CCC(OC3CN(C(=O)C6CN(C(=O)OC(C)(C)C)C6)CCO3)C(C)(C)C5CCC4C1(C)C2O.

What is the InChIKey of tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate?

The InChIKey is SMNMFZWXCOOKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O9/c1-24-19-26(33(46)39(7,8)50)52-32-31(24)40(9)15-16-43-23-42(43)14-13-29(38(5,6)27(42)11-12-28(43)41(40,10)34(32)47)53-30-22-44(17-18-51-30)35(48)25-20-45(21-25)36(49)54-37(2,3)4/h24-34,46-47,50H,11-23H2,1-10H3.

What are the key properties of tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate?

tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate has a molecular weight of 759.04 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[8-(1,2-dihydroxy-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]morpholine-4-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 76796167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).