ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

C27H41F2NO7 — CID 158153316

IUPACethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCCC(F)(F)C[C@@H]1C2
InChIInChI=1S/C27H41F2NO7/c1-5-36-24(35)26-13-18(26)14-27(28,29)10-8-6-7-9-17(11-22(33)37-25(2,3)4)23(34)30-16-19(31)12-20(30)21(32)15-26/h17-20,31H,5-16H2,1-4H3/t17-,18+,19+,20+,26-/m1/s1
InChIKeyYPRDBLOAOZHYIW-QLXWVXHUSA-N
MW529.62 g/mol
LogP3.81
Rot. Bonds4

About ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 158153316) has the molecular formula C27H41F2NO7 and a molecular weight of 529.62 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
PubChem CID158153316
Molecular FormulaC27H41F2NO7
Molecular Weight529.62 g/mol
Exact Mass529.29
IUPAC Nameethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCCC(F)(F)C[C@@H]1C2
InChIInChI=1S/C27H41F2NO7/c1-5-36-24(35)26-13-18(26)14-27(28,29)10-8-6-7-9-17(11-22(33)37-25(2,3)4)23(34)30-16-19(31)12-20(30)21(32)15-26/h17-20,31H,5-16H2,1-4H3/t17-,18+,19+,20+,26-/m1/s1
InChIKeyYPRDBLOAOZHYIW-QLXWVXHUSA-N
XLogP3.81
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 158153316) is ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCCC(F)(F)C[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The InChIKey is YPRDBLOAOZHYIW-QLXWVXHUSA-N. The full InChI is InChI=1S/C27H41F2NO7/c1-5-36-24(35)26-13-18(26)14-27(28,29)10-8-6-7-9-17(11-22(33)37-25(2,3)4)23(34)30-16-19(31)12-20(30)21(32)15-26/h17-20,31H,5-16H2,1-4H3/t17-,18+,19+,20+,26-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is sourced from PubChem (CID 158153316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).