[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate

C18H25NO3 — CID 162883636

IUPAC[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(=O)[C@@H](C)C[C@]34C2=CCCN3CCC[C@H]14
InChIInChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3/t11-,13-,15+,16+,18+/m0/s1
InChIKeyQGKKHEMGNWFUNZ-HBRAZQMNSA-N
MW303.40 g/mol
LogP2.33
Rot. Bonds1

About [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate

[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate (PubChem CID 162883636) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate.

Molecular Properties

Compound Name[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate
PubChem CID162883636
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(=O)[C@@H](C)C[C@]34C2=CCCN3CCC[C@H]14
InChIInChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3/t11-,13-,15+,16+,18+/m0/s1
InChIKeyQGKKHEMGNWFUNZ-HBRAZQMNSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate?
The IUPAC name of [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate (CID 162883636) is [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate.
What is the SMILES notation for [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate?
The canonical SMILES for [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2C(=O)[C@@H](C)C[C@]34C2=CCCN3CCC[C@H]14.
What is the InChIKey of [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate?
The InChIKey is QGKKHEMGNWFUNZ-HBRAZQMNSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3/t11-,13-,15+,16+,18+/m0/s1.
What are the key properties of [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate?
[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate has a molecular weight of 303.40 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate is sourced from PubChem (CID 162883636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).