ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate

C56H74O11S4 — CID 11274725

About ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate

ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate (PubChem CID 11274725) has the molecular formula C56H74O11S4 and a molecular weight of 1051.46 g/mol. Its IUPAC name is ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
• PubChem CID: 11274725
• Molecular Formula: C56H74O11S4
• Molecular Weight: 1051.46 g/mol
• Exact Mass: 1050.41
• IUPAC Name: ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
• SMILES: CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)S3)S2
• InChI: InChI=1S/C56H74O11S4/c1-15-62-47(57)33-66-51-43-29-37(55(9,10)11)30-44(51)69-40-26-36(54(6,7)8)28-42-50(40)65-24-22-61-20-18-59-17-19-60-21-23-64-49-39(68-43)25-35(53(3,4)5)27-41(49)70-45-31-38(56(12,13)14)32-46(71-42)52(45)67-34-48(58)63-16-2/h25-32H,15-24,33-34H2,1-14H3
• InChIKey: WPLLFIGPMGPQOF-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 117.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.46
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate (CID 11274725) is ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)S3)S2.

What is the InChIKey of ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate?

The InChIKey is WPLLFIGPMGPQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74O11S4/c1-15-62-47(57)33-66-51-43-29-37(55(9,10)11)30-44(51)69-40-26-36(54(6,7)8)28-42-50(40)65-24-22-61-20-18-59-17-19-60-21-23-64-49-39(68-43)25-35(53(3,4)5)27-41(49)70-45-31-38(56(12,13)14)32-46(71-42)52(45)67-34-48(58)63-16-2/h25-32H,15-24,33-34H2,1-14H3.

What are the key properties of ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate?

ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate has a molecular weight of 1051.46 g/mol, XLogP of 13.50, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate is sourced from PubChem (CID 11274725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).