ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate

C26H38F2N2O7 — CID 159537328

IUPACethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC=CCCC(F)(F)C[C@@H]1C2
InChIInChI=1S/C26H38F2N2O7/c1-5-36-22(34)25-12-16(25)13-26(27,28)10-8-6-7-9-18(29-23(35)37-24(2,3)4)21(33)30-15-17(31)11-19(30)20(32)14-25/h6-7,16-19,31H,5,8-15H2,1-4H3,(H,29,35)/t16-,17+,18-,19-,25+/m0/s1
InChIKeyJUYYLBYAQWXPOP-WSZVQRBOSA-N
MW528.59 g/mol
LogP3.14
Rot. Bonds3

About ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate

ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate (PubChem CID 159537328) has the molecular formula C26H38F2N2O7 and a molecular weight of 528.59 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate
PubChem CID159537328
Molecular FormulaC26H38F2N2O7
Molecular Weight528.59 g/mol
Exact Mass528.26
IUPAC Nameethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC=CCCC(F)(F)C[C@@H]1C2
InChIInChI=1S/C26H38F2N2O7/c1-5-36-22(34)25-12-16(25)13-26(27,28)10-8-6-7-9-18(29-23(35)37-24(2,3)4)21(33)30-15-17(31)11-19(30)20(32)14-25/h6-7,16-19,31H,5,8-15H2,1-4H3,(H,29,35)/t16-,17+,18-,19-,25+/m0/s1
InChIKeyJUYYLBYAQWXPOP-WSZVQRBOSA-N
XLogP3.14
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate (CID 159537328) is ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CC=CCCC(F)(F)C[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate?
The InChIKey is JUYYLBYAQWXPOP-WSZVQRBOSA-N. The full InChI is InChI=1S/C26H38F2N2O7/c1-5-36-22(34)25-12-16(25)13-26(27,28)10-8-6-7-9-18(29-23(35)37-24(2,3)4)21(33)30-15-17(31)11-19(30)20(32)14-25/h6-7,16-19,31H,5,8-15H2,1-4H3,(H,29,35)/t16-,17+,18-,19-,25+/m0/s1.
What are the key properties of ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate?
ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,14S,18R)-8,8-difluoro-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-4-carboxylate is sourced from PubChem (CID 159537328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).