[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate

C39H65N3O7 — CID 123337441

IUPAC[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CC(N6CC(OC)C6)C5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C39H65N3O7/c1-9-47-32(35(5,6)45)25-16-22(2)29-30(48-25)31(43)39(40)27-11-10-26-34(3,4)28(12-13-37(26)21-38(27,37)15-14-36(29,39)7)49-33(44)42-17-23(18-42)41-19-24(20-41)46-8/h22-32,43,45H,9-21,40H2,1-8H3
InChIKeyMUCNPTPIBZUBSR-UHFFFAOYSA-N
MW687.96 g/mol
LogP4.19
Rot. Bonds7

About [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate

[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate (PubChem CID 123337441) has the molecular formula C39H65N3O7 and a molecular weight of 687.96 g/mol. Its IUPAC name is [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Name[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
PubChem CID123337441
Molecular FormulaC39H65N3O7
Molecular Weight687.96 g/mol
Exact Mass687.48
IUPAC Name[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CC(N6CC(OC)C6)C5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C39H65N3O7/c1-9-47-32(35(5,6)45)25-16-22(2)29-30(48-25)31(43)39(40)27-11-10-26-34(3,4)28(12-13-37(26)21-38(27,37)15-14-36(29,39)7)49-33(44)42-17-23(18-42)41-19-24(20-41)46-8/h22-32,43,45H,9-21,40H2,1-8H3
InChIKeyMUCNPTPIBZUBSR-UHFFFAOYSA-N
XLogP4.19
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.96
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
The IUPAC name of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate (CID 123337441) is [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate is CCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CC(N6CC(OC)C6)C5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
The InChIKey is MUCNPTPIBZUBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N3O7/c1-9-47-32(35(5,6)45)25-16-22(2)29-30(48-25)31(43)39(40)27-11-10-26-34(3,4)28(12-13-37(26)21-38(27,37)15-14-36(29,39)7)49-33(44)42-17-23(18-42)41-19-24(20-41)46-8/h22-32,43,45H,9-21,40H2,1-8H3.
What are the key properties of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate?
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate has a molecular weight of 687.96 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 123337441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).