22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene

C64H92O12 — CID 15424359

IUPAC22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCO3)C4)C2
InChIInChI=1S/C64H92O12/c1-61(2,3)53-37-45-33-47-39-54(62(4,5)6)41-49-35-51-43-56(64(10,11)12)44-52-36-50-42-55(63(7,8)9)40-48(59(50)75-31-27-71-23-19-67-16-15-66-18-22-70-26-30-74-58(47)49)34-46(38-53)57(45)73-29-25-69-21-17-65-13-14-68-20-24-72-28-32-76-60(51)52/h37-44H,13-36H2,1-12H3
InChIKeyBZTYVEZEJCKSKD-UHFFFAOYSA-N
MW1053.43 g/mol
LogP11.23
Rot. Bonds

About 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene

22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene (PubChem CID 15424359) has the molecular formula C64H92O12 and a molecular weight of 1053.43 g/mol. Its IUPAC name is 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene.

Molecular Properties

Compound Name22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene
PubChem CID15424359
Molecular FormulaC64H92O12
Molecular Weight1053.43 g/mol
Exact Mass1052.66
IUPAC Name22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCO3)C4)C2
InChIInChI=1S/C64H92O12/c1-61(2,3)53-37-45-33-47-39-54(62(4,5)6)41-49-35-51-43-56(64(10,11)12)44-52-36-50-42-55(63(7,8)9)40-48(59(50)75-31-27-71-23-19-67-16-15-66-18-22-70-26-30-74-58(47)49)34-46(38-53)57(45)73-29-25-69-21-17-65-13-14-68-20-24-72-28-32-76-60(51)52/h37-44H,13-36H2,1-12H3
InChIKeyBZTYVEZEJCKSKD-UHFFFAOYSA-N
XLogP11.23
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.43
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene?
The IUPAC name of 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene (CID 15424359) is 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene.
What is the SMILES notation for 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene?
The canonical SMILES for 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene is CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OCCOCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOCCOCCO3)C4)C2.
What is the InChIKey of 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene?
The InChIKey is BZTYVEZEJCKSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92O12/c1-61(2,3)53-37-45-33-47-39-54(62(4,5)6)41-49-35-51-43-56(64(10,11)12)44-52-36-50-42-55(63(7,8)9)40-48(59(50)75-31-27-71-23-19-67-16-15-66-18-22-70-26-30-74-58(47)49)34-46(38-53)57(45)73-29-25-69-21-17-65-13-14-68-20-24-72-28-32-76-60(51)52/h37-44H,13-36H2,1-12H3.
What are the key properties of 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene?
22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene has a molecular weight of 1053.43 g/mol, XLogP of 11.23, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene is sourced from PubChem (CID 15424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).