23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione

C36H14N4O5S — CID 58860124

About 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione

23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione (PubChem CID 58860124) has the molecular formula C36H14N4O5S and a molecular weight of 614.60 g/mol. Its IUPAC name is 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione.

Molecular Properties

• Compound Name: 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione
• PubChem CID: 58860124
• Molecular Formula: C36H14N4O5S
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.07
• IUPAC Name: 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione
• SMILES: O=c1c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6cc7c(c8c(cc(c2c38)c2nc3ccccc3n12)OS7(=O)=O)c4c56
• InChI: InChI=1S/C36H14N4O5S/c41-35-17-11-9-15-16-10-12-18-28-20(34-38-22-6-2-4-8-24(22)40(34)36(18)42)14-26-32(30(16)28)31-25(45-46(26,43)44)13-19(27(17)29(15)31)33-37-21-5-1-3-7-23(21)39(33)35/h1-14H
• InChIKey: SNVIGIWPHFQOET-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 112.11 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione?

The IUPAC name of 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione (CID 58860124) is 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione.

What is the SMILES notation for 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione?

The canonical SMILES for 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione is O=c1c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6cc7c(c8c(cc(c2c38)c2nc3ccccc3n12)OS7(=O)=O)c4c56.

What is the InChIKey of 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione?

The InChIKey is SNVIGIWPHFQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14N4O5S/c41-35-17-11-9-15-16-10-12-18-28-20(34-38-22-6-2-4-8-24(22)40(34)36(18)42)14-26-32(30(16)28)31-25(45-46(26,43)44)13-19(27(17)29(15)31)33-37-21-5-1-3-7-23(21)39(33)35/h1-14H.

What are the key properties of 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione?

23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione has a molecular weight of 614.60 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23,23-dioxo-22-oxa-23λ6-thia-10,17,28,35-tetrazadodecacyclo[24.14.1.14,8.02,24.03,21.05,40.010,18.011,16.027,35.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),11,13,15,17,19,25,27,29,31,33,37(41),38-octadecaene-9,36-dione is sourced from PubChem (CID 58860124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).