6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde

C43H42N2O9 — CID 132941821

About 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde

6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde (PubChem CID 132941821) has the molecular formula C43H42N2O9 and a molecular weight of 730.81 g/mol. Its IUPAC name is 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde.

Molecular Properties

• Compound Name: 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde
• PubChem CID: 132941821
• Molecular Formula: C43H42N2O9
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.29
• IUPAC Name: 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde
• SMILES: O=Cc1cc2cc(c1)OCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCO2
• InChI: InChI=1S/C43H42N2O9/c46-30-31-27-38-29-39(28-31)54-26-22-50-18-16-48-20-24-52-37-11-5-33(6-12-37)41-14-8-35-2-1-34-7-13-40(44-42(34)43(35)45-41)32-3-9-36(10-4-32)51-23-19-47-15-17-49-21-25-53-38/h1-14,27-30H,15-26H2
• InChIKey: NMECTNXTROBTFI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 116.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde?

The IUPAC name of 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde (CID 132941821) is 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde.

What is the SMILES notation for 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde?

The canonical SMILES for 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde is O=Cc1cc2cc(c1)OCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCO2.

What is the InChIKey of 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde?

The InChIKey is NMECTNXTROBTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O9/c46-30-31-27-38-29-39(28-31)54-26-22-50-18-16-48-20-24-52-37-11-5-33(6-12-37)41-14-8-35-2-1-34-7-13-40(44-42(34)43(35)45-41)32-3-9-36(10-4-32)51-23-19-47-15-17-49-21-25-53-38/h1-14,27-30H,15-26H2.

What are the key properties of 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde?

6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde has a molecular weight of 730.81 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde is sourced from PubChem (CID 132941821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).