2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene

C57H66N4O9 — CID 45276368

IUPAC2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene
SMILESCOc1cc2c3cc1OCCOc1ccc(cc1)CNCCN1CCNCc4ccc(cc4)OCCOc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)OCCOc2ccc(cc2)CNCC1
InChIInChI=1S/C57H66N4O9/c1-62-52-31-43-28-47-35-56-54(64-3)33-45(47)30-48-36-57-53(63-2)32-44(48)29-46(43)34-55(52)68-25-22-65-49-10-4-40(5-11-49)37-58-16-19-61(20-17-59-38-41-6-12-50(13-7-41)66-23-26-69-56)21-18-60-39-42-8-14-51(15-9-42)67-24-27-70-57/h4-15,31-36,58-60H,16-30,37-39H2,1-3H3
InChIKeyDSBIUDAWDXLCIH-UHFFFAOYSA-N
MW951.17 g/mol
LogP7.77
Rot. Bonds3

About 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene

2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene (PubChem CID 45276368) has the molecular formula C57H66N4O9 and a molecular weight of 951.17 g/mol. Its IUPAC name is 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene.

Molecular Properties

Compound Name2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene
PubChem CID45276368
Molecular FormulaC57H66N4O9
Molecular Weight951.17 g/mol
Exact Mass950.48
IUPAC Name2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene
SMILESCOc1cc2c3cc1OCCOc1ccc(cc1)CNCCN1CCNCc4ccc(cc4)OCCOc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)OCCOc2ccc(cc2)CNCC1
InChIInChI=1S/C57H66N4O9/c1-62-52-31-43-28-47-35-56-54(64-3)33-45(47)30-48-36-57-53(63-2)32-44(48)29-46(43)34-55(52)68-25-22-65-49-10-4-40(5-11-49)37-58-16-19-61(20-17-59-38-41-6-12-50(13-7-41)66-23-26-69-56)21-18-60-39-42-8-14-51(15-9-42)67-24-27-70-57/h4-15,31-36,58-60H,16-30,37-39H2,1-3H3
InChIKeyDSBIUDAWDXLCIH-UHFFFAOYSA-N
XLogP7.77
TPSA122.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.17
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene?
The IUPAC name of 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene (CID 45276368) is 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene.
What is the SMILES notation for 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene?
The canonical SMILES for 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene is COc1cc2c3cc1OCCOc1ccc(cc1)CNCCN1CCNCc4ccc(cc4)OCCOc4cc(c(cc4OC)C3)Cc3cc(OC)c(cc3C2)OCCOc2ccc(cc2)CNCC1.
What is the InChIKey of 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene?
The InChIKey is DSBIUDAWDXLCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N4O9/c1-62-52-31-43-28-47-35-56-54(64-3)33-45(47)30-48-36-57-53(63-2)32-44(48)29-46(43)34-55(52)68-25-22-65-49-10-4-40(5-11-49)37-58-16-19-61(20-17-59-38-41-6-12-50(13-7-41)66-23-26-69-56)21-18-60-39-42-8-14-51(15-9-42)67-24-27-70-57/h4-15,31-36,58-60H,16-30,37-39H2,1-3H3.
What are the key properties of 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene?
2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene has a molecular weight of 951.17 g/mol, XLogP of 7.77, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,37-trimethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15(63),16,18(62),28,30,36,38,41,47(56),48,50(55),57,60-octadecaene is sourced from PubChem (CID 45276368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).