dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate

C36H40N2O14 — CID 10055688

About dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate

dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate (PubChem CID 10055688) has the molecular formula C36H40N2O14 and a molecular weight of 724.72 g/mol. Its IUPAC name is dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate
• PubChem CID: 10055688
• Molecular Formula: C36H40N2O14
• Molecular Weight: 724.72 g/mol
• Exact Mass: 724.25
• IUPAC Name: dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate
• SMILES: COC(=O)c1cc2cc3c(cc2oc1=O)N1CCOCCOCCN(CCOCCOCC1)c1cc2oc(=O)c(C(=O)OC)cc2cc1OCCO3
• InChI: InChI=1S/C36H40N2O14/c1-43-33(39)25-17-23-19-31-27(21-29(23)51-35(25)41)37-3-7-45-11-13-47-9-5-38(6-10-48-14-12-46-8-4-37)28-22-30-24(20-32(28)50-16-15-49-31)18-26(34(40)44-2)36(42)52-30/h17-22H,3-16H2,1-2H3
• InChIKey: MQMLEZLKGUUNTL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 174.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.72
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate?

The IUPAC name of dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate (CID 10055688) is dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate.

What is the SMILES notation for dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate?

The canonical SMILES for dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate is COC(=O)c1cc2cc3c(cc2oc1=O)N1CCOCCOCCN(CCOCCOCC1)c1cc2oc(=O)c(C(=O)OC)cc2cc1OCCO3.

What is the InChIKey of dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate?

The InChIKey is MQMLEZLKGUUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O14/c1-43-33(39)25-17-23-19-31-27(21-29(23)51-35(25)41)37-3-7-45-11-13-47-9-5-38(6-10-48-14-12-46-8-4-37)28-22-30-24(20-32(28)50-16-15-49-31)18-26(34(40)44-2)36(42)52-30/h17-22H,3-16H2,1-2H3.

What are the key properties of dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate?

dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate has a molecular weight of 724.72 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate is sourced from PubChem (CID 10055688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).