methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C44H38FN3O5 — CID 118336292

About methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118336292) has the molecular formula C44H38FN3O5 and a molecular weight of 707.80 g/mol. Its IUPAC name is methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118336292
• Molecular Formula: C44H38FN3O5
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.28
• IUPAC Name: methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(c2ccccc12)OCc1cccc(c1)COc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C44H38FN3O5/c1-26-40(42(43(49)50-5)53-44(2,3)4)41-35-18-19-37(34-15-7-6-14-33(34)35)51-24-27-10-8-11-28(20-27)25-52-38-22-31(45)16-17-32(38)29-12-9-13-30(21-29)36-23-39(46-26)48(41)47-36/h6-23,42H,24-25H2,1-5H3/t42-/m0/s1
• InChIKey: RBGYASAQQNYUSX-WBCKFURZSA-N
• XLogP: 9.83
• TPSA: 84.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118336292) is methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(c2ccccc12)OCc1cccc(c1)COc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is RBGYASAQQNYUSX-WBCKFURZSA-N. The full InChI is InChI=1S/C44H38FN3O5/c1-26-40(42(43(49)50-5)53-44(2,3)4)41-35-18-19-37(34-15-7-6-14-33(34)35)51-24-27-10-8-11-28(20-27)25-52-38-22-31(45)16-17-32(38)29-12-9-13-30(21-29)36-23-39(46-26)48(41)47-36/h6-23,42H,24-25H2,1-5H3/t42-/m0/s1.

What are the key properties of methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 707.80 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118336292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).