ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C26H38F2N2O7 — CID 159582598

IUPACethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCC(F)(F)CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C26H38F2N2O7/c1-5-36-23(35)26-14-17(26)8-6-7-10-25(27,28)11-9-16(12-20(32)37-24(2,3)4)22(34)30-15-18(31)13-19(30)21(33)29-26/h6,8,16-19,31H,5,7,9-15H2,1-4H3,(H,29,33)/b8-6-/t16-,17-,18-,19+,26-/m1/s1
InChIKeyKKDUZWGWFUXQQI-LZVVCLJKSA-N
MW528.59 g/mol
LogP2.50
Rot. Bonds4

About ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 159582598) has the molecular formula C26H38F2N2O7 and a molecular weight of 528.59 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID159582598
Molecular FormulaC26H38F2N2O7
Molecular Weight528.59 g/mol
Exact Mass528.26
IUPAC Nameethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCC(F)(F)CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C26H38F2N2O7/c1-5-36-23(35)26-14-17(26)8-6-7-10-25(27,28)11-9-16(12-20(32)37-24(2,3)4)22(34)30-15-18(31)13-19(30)21(33)29-26/h6,8,16-19,31H,5,7,9-15H2,1-4H3,(H,29,33)/b8-6-/t16-,17-,18-,19+,26-/m1/s1
InChIKeyKKDUZWGWFUXQQI-LZVVCLJKSA-N
XLogP2.50
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 52.50
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,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 159582598) is ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCC(F)(F)CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is KKDUZWGWFUXQQI-LZVVCLJKSA-N. The full InChI is InChI=1S/C26H38F2N2O7/c1-5-36-23(35)26-14-17(26)8-6-7-10-25(27,28)11-9-16(12-20(32)37-24(2,3)4)22(34)30-15-18(31)13-19(30)21(33)29-26/h6,8,16-19,31H,5,7,9-15H2,1-4H3,(H,29,33)/b8-6-/t16-,17-,18-,19+,26-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14R,18R)-11,11-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 159582598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).