[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C42H62N2O7 — CID 123432954

IUPAC[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(=O)C1(N)C3CCC4C(C)(C)C(OC5CN(Cc6ccccc6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C42H62N2O7/c1-25-21-28(36(38(5,6)47)49-26(2)45)50-34-33(25)39(7)17-18-41-24-40(41)16-15-31(37(3,4)29(40)13-14-30(41)42(39,43)35(34)46)51-32-23-44(19-20-48-32)22-27-11-9-8-10-12-27/h8-12,25,28-34,36,47H,13-24,43H2,1-7H3
InChIKeyINLQQDPEMWRYET-UHFFFAOYSA-N
MW706.97 g/mol
LogP5.65
Rot. Bonds7

About [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123432954) has the molecular formula C42H62N2O7 and a molecular weight of 706.97 g/mol. Its IUPAC name is [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID123432954
Molecular FormulaC42H62N2O7
Molecular Weight706.97 g/mol
Exact Mass706.46
IUPAC Name[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(=O)C1(N)C3CCC4C(C)(C)C(OC5CN(Cc6ccccc6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C42H62N2O7/c1-25-21-28(36(38(5,6)47)49-26(2)45)50-34-33(25)39(7)17-18-41-24-40(41)16-15-31(37(3,4)29(40)13-14-30(41)42(39,43)35(34)46)51-32-23-44(19-20-48-32)22-27-11-9-8-10-12-27/h8-12,25,28-34,36,47H,13-24,43H2,1-7H3
InChIKeyINLQQDPEMWRYET-UHFFFAOYSA-N
XLogP5.65
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 123432954) is [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2C(O1)C(=O)C1(N)C3CCC4C(C)(C)C(OC5CN(Cc6ccccc6)CCO5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is INLQQDPEMWRYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2O7/c1-25-21-28(36(38(5,6)47)49-26(2)45)50-34-33(25)39(7)17-18-41-24-40(41)16-15-31(37(3,4)29(40)13-14-30(41)42(39,43)35(34)46)51-32-23-44(19-20-48-32)22-27-11-9-8-10-12-27/h8-12,25,28-34,36,47H,13-24,43H2,1-7H3.
What are the key properties of [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 706.97 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123432954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).