5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone

C106H130O14 — CID 122388867

About 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone

5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone (PubChem CID 122388867) has the molecular formula C106H130O14 and a molecular weight of 1628.19 g/mol. Its IUPAC name is 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone.

Molecular Properties

• Compound Name: 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone
• PubChem CID: 122388867
• Molecular Formula: C106H130O14
• Molecular Weight: 1628.19 g/mol
• Exact Mass: 1626.95
• IUPAC Name: 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OC(=O)CCCCC(=O)Oc1c4cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc5c1OC(=O)CCCCC(=O)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1OC(=O)CCCCC(=O)Oc1c(cc(C(C)(C)C)cc1C5)Cc1cc(C(C)(C)C)cc(c1O)C4)C2
• InChI: InChI=1S/C106H130O14/c1-99(2,3)77-45-61-37-65-49-79(101(7,8)9)53-69-41-73-57-83(105(19,20)21)58-74-42-70-54-80(102(10,11)12)50-66(38-62(46-77)91(61)113)94(70)116-86(108)32-26-28-34-88(110)118-96-68-40-64-48-78(100(4,5)6)47-63(92(64)114)39-67-51-81(103(13,14)15)55-71(95(67)117-87(109)33-27-25-31-85(107)115-93(65)69)43-75-59-84(106(22,23)24)60-76(44-72(96)56-82(52-68)104(16,17)18)98(75)120-90(112)36-30-29-35-89(111)119-97(73)74/h45-60,113-114H,25-44H2,1-24H3
• InChIKey: JJFHXWCPHSVMQZ-UHFFFAOYSA-N
• XLogP: 23.67
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.19
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone?

The IUPAC name of 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone (CID 122388867) is 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone.

What is the SMILES notation for 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone?

The canonical SMILES for 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OC(=O)CCCCC(=O)Oc1c4cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc5c1OC(=O)CCCCC(=O)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1OC(=O)CCCCC(=O)Oc1c(cc(C(C)(C)C)cc1C5)Cc1cc(C(C)(C)C)cc(c1O)C4)C2.

What is the InChIKey of 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone?

The InChIKey is JJFHXWCPHSVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H130O14/c1-99(2,3)77-45-61-37-65-49-79(101(7,8)9)53-69-41-73-57-83(105(19,20)21)58-74-42-70-54-80(102(10,11)12)50-66(38-62(46-77)91(61)113)94(70)116-86(108)32-26-28-34-88(110)118-96-68-40-64-48-78(100(4,5)6)47-63(92(64)114)39-67-51-81(103(13,14)15)55-71(95(67)117-87(109)33-27-25-31-85(107)115-93(65)69)43-75-59-84(106(22,23)24)60-76(44-72(96)56-82(52-68)104(16,17)18)98(75)120-90(112)36-30-29-35-89(111)119-97(73)74/h45-60,113-114H,25-44H2,1-24H3.

What are the key properties of 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone?

5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone has a molecular weight of 1628.19 g/mol, XLogP of 23.67, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone is sourced from PubChem (CID 122388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).