6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene

C40H44N2O6 — CID 11578292

IUPAC6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene
SMILESc1cc2c3c(c1)OCCCCCCCCOc1cccc(c1Oc1ccc4ccc5ccc(nc5c4n1)O3)OCCCCCCCCO2
InChIInChI=1S/C40H44N2O6/c1-2-6-10-26-44-32-16-14-18-34-40(32)48-36-24-22-30-20-19-29-21-23-35(41-37(29)38(30)42-36)47-39-31(43-25-9-5-1)15-13-17-33(39)45-27-11-7-3-4-8-12-28-46-34/h13-24H,1-12,25-28H2
InChIKeyWFGWPHXBWLWWCL-UHFFFAOYSA-N
MW648.80 g/mol
LogP10.59
Rot. Bonds

About 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene

6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene (PubChem CID 11578292) has the molecular formula C40H44N2O6 and a molecular weight of 648.80 g/mol. Its IUPAC name is 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene.

Molecular Properties

Compound Name6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene
PubChem CID11578292
Molecular FormulaC40H44N2O6
Molecular Weight648.80 g/mol
Exact Mass648.32
IUPAC Name6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene
SMILESc1cc2c3c(c1)OCCCCCCCCOc1cccc(c1Oc1ccc4ccc5ccc(nc5c4n1)O3)OCCCCCCCCO2
InChIInChI=1S/C40H44N2O6/c1-2-6-10-26-44-32-16-14-18-34-40(32)48-36-24-22-30-20-19-29-21-23-35(41-37(29)38(30)42-36)47-39-31(43-25-9-5-1)15-13-17-33(39)45-27-11-7-3-4-8-12-28-46-34/h13-24H,1-12,25-28H2
InChIKeyWFGWPHXBWLWWCL-UHFFFAOYSA-N
XLogP10.59
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene?
The IUPAC name of 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene (CID 11578292) is 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene.
What is the SMILES notation for 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene?
The canonical SMILES for 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene is c1cc2c3c(c1)OCCCCCCCCOc1cccc(c1Oc1ccc4ccc5ccc(nc5c4n1)O3)OCCCCCCCCO2.
What is the InChIKey of 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene?
The InChIKey is WFGWPHXBWLWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O6/c1-2-6-10-26-44-32-16-14-18-34-40(32)48-36-24-22-30-20-19-29-21-23-35(41-37(29)38(30)42-36)47-39-31(43-25-9-5-1)15-13-17-33(39)45-27-11-7-3-4-8-12-28-46-34/h13-24H,1-12,25-28H2.
What are the key properties of 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene?
6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene has a molecular weight of 648.80 g/mol, XLogP of 10.59, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,22,33,35,44-hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene is sourced from PubChem (CID 11578292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).