6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene

C51H59N3O4 — CID 57380588

IUPAC6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene
SMILESc1cc2c3c(c1)OCCCCCCCCCCOc1cccc(c1-c1ccc4c(n1)-c1nc5c(cc1CC4)CCc1ccc-3nc1-5)OCCCCCCCCCCO2
InChIInChI=1S/C51H59N3O4/c1-2-6-10-14-32-56-43-20-18-22-45-47(43)41-30-28-37-24-26-39-35-38-25-23-36-27-29-40(52-48(36)50(38)54-51(39)49(37)53-41)46-42(55-31-13-9-5-1)19-17-21-44(46)57-33-15-11-7-3-4-8-12-16-34-58-45/h17-22,27-30,35H,1-16,23-26,31-34H2
InChIKeySSDFECLZQJEMKT-UHFFFAOYSA-N
MW778.05 g/mol
LogP12.52
Rot. Bonds

About 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene

6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene (PubChem CID 57380588) has the molecular formula C51H59N3O4 and a molecular weight of 778.05 g/mol. Its IUPAC name is 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene.

Molecular Properties

Compound Name6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene
PubChem CID57380588
Molecular FormulaC51H59N3O4
Molecular Weight778.05 g/mol
Exact Mass777.45
IUPAC Name6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene
SMILESc1cc2c3c(c1)OCCCCCCCCCCOc1cccc(c1-c1ccc4c(n1)-c1nc5c(cc1CC4)CCc1ccc-3nc1-5)OCCCCCCCCCCO2
InChIInChI=1S/C51H59N3O4/c1-2-6-10-14-32-56-43-20-18-22-45-47(43)41-30-28-37-24-26-39-35-38-25-23-36-27-29-40(52-48(36)50(38)54-51(39)49(37)53-41)46-42(55-31-13-9-5-1)19-17-21-44(46)57-33-15-11-7-3-4-8-12-16-34-58-45/h17-22,27-30,35H,1-16,23-26,31-34H2
InChIKeySSDFECLZQJEMKT-UHFFFAOYSA-N
XLogP12.52
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene?
The IUPAC name of 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene (CID 57380588) is 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene.
What is the SMILES notation for 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene?
The canonical SMILES for 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene is c1cc2c3c(c1)OCCCCCCCCCCOc1cccc(c1-c1ccc4c(n1)-c1nc5c(cc1CC4)CCc1ccc-3nc1-5)OCCCCCCCCCCO2.
What is the InChIKey of 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene?
The InChIKey is SSDFECLZQJEMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N3O4/c1-2-6-10-14-32-56-43-20-18-22-45-47(43)41-30-28-37-24-26-39-35-38-25-23-36-27-29-40(52-48(36)50(38)54-51(39)49(37)53-41)46-42(55-31-13-9-5-1)19-17-21-44(46)57-33-15-11-7-3-4-8-12-16-34-58-45/h17-22,27-30,35H,1-16,23-26,31-34H2.
What are the key properties of 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene?
6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene has a molecular weight of 778.05 g/mol, XLogP of 12.52, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17,42,53-tetraoxa-25,32,39-triazanonacyclo[20.19.12.224,27.237,40.130,34.05,41.018,23.026,31.033,38]octapentaconta-1(41),2,4,18,20,22,24,26,30(56),31,33,37,39,54,57-pentadecaene is sourced from PubChem (CID 57380588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).