4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one

C36H57N3O7 — CID 123950749

IUPAC4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)NC1C1CCC2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45CC35CCC21C
InChIInChI=1S/C36H57N3O7/c1-31(2)23-8-9-24-35(19-34(23,35)11-10-25(31)45-26-16-39(14-15-43-26)20-17-42-18-20)13-12-33(5)21-6-7-22(28-32(3,4)46-30(41)38-28)44-27(21)29(40)36(24,33)37/h20-29,40H,6-19,37H2,1-5H3,(H,38,41)
InChIKeyBRYAPQZERDETND-UHFFFAOYSA-N
MW643.87 g/mol
LogP3.57
Rot. Bonds4

About 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one

4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 123950749) has the molecular formula C36H57N3O7 and a molecular weight of 643.87 g/mol. Its IUPAC name is 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID123950749
Molecular FormulaC36H57N3O7
Molecular Weight643.87 g/mol
Exact Mass643.42
IUPAC Name4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)NC1C1CCC2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45CC35CCC21C
InChIInChI=1S/C36H57N3O7/c1-31(2)23-8-9-24-35(19-34(23,35)11-10-25(31)45-26-16-39(14-15-43-26)20-17-42-18-20)13-12-33(5)21-6-7-22(28-32(3,4)46-30(41)38-28)44-27(21)29(40)36(24,33)37/h20-29,40H,6-19,37H2,1-5H3,(H,38,41)
InChIKeyBRYAPQZERDETND-UHFFFAOYSA-N
XLogP3.57
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.87
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 123950749) is 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)NC1C1CCC2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45CC35CCC21C.
What is the InChIKey of 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is BRYAPQZERDETND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N3O7/c1-31(2)23-8-9-24-35(19-34(23,35)11-10-25(31)45-26-16-39(14-15-43-26)20-17-42-18-20)13-12-33(5)21-6-7-22(28-32(3,4)46-30(41)38-28)44-27(21)29(40)36(24,33)37/h20-29,40H,6-19,37H2,1-5H3,(H,38,41).
What are the key properties of 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one?
4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 643.87 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-amino-11-hydroxy-4,17,17-trimethyl-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]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123950749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).