13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol

C62H56N4O6 — CID 135891423

About 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol

13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol (PubChem CID 135891423) has the molecular formula C62H56N4O6 and a molecular weight of 953.15 g/mol. Its IUPAC name is 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol.

Molecular Properties

• Compound Name: 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol
• PubChem CID: 135891423
• Molecular Formula: C62H56N4O6
• Molecular Weight: 953.15 g/mol
• Exact Mass: 952.42
• IUPAC Name: 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol
• SMILES: Cc1cc2cnc3ccccc3oc3ccc(C(C)(C)C)cc3oc3ccccc3ncc3cc(C)cc(cnc4ccccc4oc4ccc(C(C)(C)C)cc4oc4ccccc4ncc(c1)c2O)c3O
• InChI: InChI=1S/C62H56N4O6/c1-39-29-41-35-63-47-17-9-13-21-51(47)69-55-27-25-46(62(6,7)8)34-58(55)72-54-24-16-12-20-50(54)66-38-44-32-40(2)30-42(60(44)68)36-64-48-18-10-14-22-52(48)70-56-28-26-45(61(3,4)5)33-57(56)71-53-23-15-11-19-49(53)65-37-43(31-39)59(41)67/h9-38,67-68H,1-8H3/b63-35-,64-36-,65-37-,66-38-
• InChIKey: HUMGQKHUXNWESE-IOHKJMNUSA-N
• XLogP: 16.80
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.15
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol?

The IUPAC name of 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol (CID 135891423) is 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol.

What is the SMILES notation for 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol?

The canonical SMILES for 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol is Cc1cc2cnc3ccccc3oc3ccc(C(C)(C)C)cc3oc3ccccc3ncc3cc(C)cc(cnc4ccccc4oc4ccc(C(C)(C)C)cc4oc4ccccc4ncc(c1)c2O)c3O.

What is the InChIKey of 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol?

The InChIKey is HUMGQKHUXNWESE-IOHKJMNUSA-N. The full InChI is InChI=1S/C62H56N4O6/c1-39-29-41-35-63-47-17-9-13-21-51(47)69-55-27-25-46(62(6,7)8)34-58(55)72-54-24-16-12-20-50(54)66-38-44-32-40(2)30-42(60(44)68)36-64-48-18-10-14-22-52(48)70-56-28-26-45(61(3,4)5)33-57(56)71-53-23-15-11-19-49(53)65-37-43(31-39)59(41)67/h9-38,67-68H,1-8H3/b63-35-,64-36-,65-37-,66-38-.

What are the key properties of 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol?

13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol has a molecular weight of 953.15 g/mol, XLogP of 16.80, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13,42-ditert-butyl-28,57-dimethyl-10,17,39,46-tetraoxa-3,24,32,53-tetrazanonacyclo[53.3.1.126,30.04,9.011,16.018,23.033,38.040,45.047,52]hexaconta-1(58),2,4,6,8,11(16),12,14,18,20,22,24,26(60),27,29,31,33,35,37,40(45),41,43,47,49,51,53,55(59),56-octacosaene-59,60-diol is sourced from PubChem (CID 135891423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).