octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate

C88H104N8O24S8 — CID 71514868

IUPACoctatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate
SMILESCC(C)(C)OC(=O)c1cc2sc1NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)C2
InChIInChI=1S/C88H104N8O24S8/c1-81(2,3)113-73(105)49-25-41-33-58(98)90-66-51(75(107)115-83(7,8)9)27-43(123-66)35-60(100)92-68-53(77(109)117-85(13,14)15)29-45(125-68)37-62(102)94-70-55(79(111)119-87(19,20)21)31-47(127-70)39-64(104)96-72-56(80(112)120-88(22,23)24)32-48(128-72)40-63(103)95-71-54(78(110)118-86(16,17)18)30-46(126-71)38-61(101)93-69-52(76(108)116-84(10,11)12)28-44(124-69)36-59(99)91-67-50(74(106)114-82(4,5)6)26-42(122-67)34-57(97)89-65(49)121-41/h25-32H,33-40H2,1-24H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)
InChIKeyCQRSSPWVGDGCON-UHFFFAOYSA-N
MW1914.37 g/mol
LogP17.58
Rot. Bonds8

About octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate

octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate (PubChem CID 71514868) has the molecular formula C88H104N8O24S8 and a molecular weight of 1914.37 g/mol. Its IUPAC name is octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate.

Molecular Properties

Compound Nameoctatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate
PubChem CID71514868
Molecular FormulaC88H104N8O24S8
Molecular Weight1914.37 g/mol
Exact Mass1912.49
IUPAC Nameoctatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate
SMILESCC(C)(C)OC(=O)c1cc2sc1NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)C2
InChIInChI=1S/C88H104N8O24S8/c1-81(2,3)113-73(105)49-25-41-33-58(98)90-66-51(75(107)115-83(7,8)9)27-43(123-66)35-60(100)92-68-53(77(109)117-85(13,14)15)29-45(125-68)37-62(102)94-70-55(79(111)119-87(19,20)21)31-47(127-70)39-64(104)96-72-56(80(112)120-88(22,23)24)32-48(128-72)40-63(103)95-71-54(78(110)118-86(16,17)18)30-46(126-71)38-61(101)93-69-52(76(108)116-84(10,11)12)28-44(124-69)36-59(99)91-67-50(74(106)114-82(4,5)6)26-42(122-67)34-57(97)89-65(49)121-41/h25-32H,33-40H2,1-24H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)
InChIKeyCQRSSPWVGDGCON-UHFFFAOYSA-N
XLogP17.58
TPSA443.20 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.37
LogP ≤ 517.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate with MolForge

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Related Compounds

nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate
CID 71514418
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate
CID 67400962
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 2-benzamido-4-[2-(2-oxo-1,3-dihydroindol-6-yl)ethenyl]benzoate
CID 67343578
tert-butyl (NE)-N-(2-oxo-1H-quinolin-4-ylidene)carbamate
CID 137172768
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
tert-butyl 6-oxo-1H-pyridazine-5-carboxylate
CID 123317525

Frequently Asked Questions

What is the IUPAC name of octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate?
The IUPAC name of octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate (CID 71514868) is octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate.
What is the SMILES notation for octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate?
The canonical SMILES for octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate is CC(C)(C)OC(=O)c1cc2sc1NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)C2.
What is the InChIKey of octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate?
The InChIKey is CQRSSPWVGDGCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H104N8O24S8/c1-81(2,3)113-73(105)49-25-41-33-58(98)90-66-51(75(107)115-83(7,8)9)27-43(123-66)35-60(100)92-68-53(77(109)117-85(13,14)15)29-45(125-68)37-62(102)94-70-55(79(111)119-87(19,20)21)31-47(127-70)39-64(104)96-72-56(80(112)120-88(22,23)24)32-48(128-72)40-63(103)95-71-54(78(110)118-86(16,17)18)30-46(126-71)38-61(101)93-69-52(76(108)116-84(10,11)12)28-44(124-69)36-59(99)91-67-50(74(106)114-82(4,5)6)26-42(122-67)34-57(97)89-65(49)121-41/h25-32H,33-40H2,1-24H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104).
What are the key properties of octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate?
octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate has a molecular weight of 1914.37 g/mol, XLogP of 17.58, 8 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate is sourced from PubChem (CID 71514868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).