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

C34H45F2NO8 — CID 159635984

About ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-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)-18-benzoyloxy-8,8-difluoro-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 159635984) has the molecular formula C34H45F2NO8 and a molecular weight of 633.73 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-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 Name: ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
• PubChem CID: 159635984
• Molecular Formula: C34H45F2NO8
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.31
• IUPAC Name: ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
• SMILES: CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OC(=O)c4ccccc4)CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCCC(F)(F)C[C@@H]1C2
• InChI: InChI=1S/C34H45F2NO8/c1-5-43-31(42)33-18-24(33)19-34(35,36)15-11-7-10-14-23(16-28(39)45-32(2,3)4)29(40)37-21-25(17-26(37)27(38)20-33)44-30(41)22-12-8-6-9-13-22/h6,8-9,12-13,23-26H,5,7,10-11,14-21H2,1-4H3/t23-,24+,25+,26+,33-/m1/s1
• InChIKey: YXYGJURNIHTNBJ-RUPUQXSDSA-N
• XLogP: 5.68
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-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)-18-benzoyloxy-8,8-difluoro-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 159635984) is ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-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)-18-benzoyloxy-8,8-difluoro-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)-18-benzoyloxy-8,8-difluoro-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](OC(=O)c4ccccc4)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)-18-benzoyloxy-8,8-difluoro-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 YXYGJURNIHTNBJ-RUPUQXSDSA-N. The full InChI is InChI=1S/C34H45F2NO8/c1-5-43-31(42)33-18-24(33)19-34(35,36)15-11-7-10-14-23(16-28(39)45-32(2,3)4)29(40)37-21-25(17-26(37)27(38)20-33)44-30(41)22-12-8-6-9-13-22/h6,8-9,12-13,23-26H,5,7,10-11,14-21H2,1-4H3/t23-,24+,25+,26+,33-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-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)-18-benzoyloxy-8,8-difluoro-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 633.73 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-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 159635984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).