tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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

C64H90O11 — CID 11686741

About tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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

tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 11686741) has the molecular formula C64H90O11 and a molecular weight of 1035.41 g/mol. Its IUPAC name is tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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: tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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: 11686741
• Molecular Formula: C64H90O11
• Molecular Weight: 1035.41 g/mol
• Exact Mass: 1034.65
• IUPAC Name: tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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: CC(C)(C)OC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)C3)C2
• InChI: InChI=1S/C64H90O11/c1-59(2,3)49-31-41-27-45-35-51(61(7,8)9)37-47(57(45)72-39-53(65)74-63(13,14)15)29-43-33-50(60(4,5)6)34-44-30-48-38-52(62(10,11)12)36-46(58(48)73-40-54(66)75-64(16,17)18)28-42(32-49)55(41)70-25-23-68-21-19-67-20-22-69-24-26-71-56(43)44/h31-38H,19-30,39-40H2,1-18H3
• InChIKey: PZHJIATVJXFTAZ-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.41
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 11686741) is tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 CC(C)(C)OC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)C3)C2.

What is the InChIKey of tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 PZHJIATVJXFTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90O11/c1-59(2,3)49-31-41-27-45-35-51(61(7,8)9)37-47(57(45)72-39-53(65)74-63(13,14)15)29-43-33-50(60(4,5)6)34-44-30-48-38-52(62(10,11)12)36-46(58(48)73-40-54(66)75-64(16,17)18)28-42(32-49)55(41)70-25-23-68-21-19-67-20-22-69-24-26-71-56(43)44/h31-38H,19-30,39-40H2,1-18H3.

What are the key properties of tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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?

tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 1035.41 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[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 11686741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).