21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione

C36H12N4O8S2 — CID 58616103

About 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione

21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione (PubChem CID 58616103) has the molecular formula C36H12N4O8S2 and a molecular weight of 692.65 g/mol. Its IUPAC name is 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione.

Molecular Properties

• Compound Name: 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione
• PubChem CID: 58616103
• Molecular Formula: C36H12N4O8S2
• Molecular Weight: 692.65 g/mol
• Exact Mass: 692.01
• IUPAC Name: 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione
• SMILES: O=c1c2cc3c4c5c(cc6c(=O)n7c8ccccc8nc7c7cc8c(c9c(cc(c2c49)c2nc4ccccc4n12)OS8(=O)=O)c5c67)S(=O)(=O)O3
• InChI: InChI=1S/C36H12N4O8S2/c41-35-15-10-22-28-30-24(50(45,46)48-22)12-16-26-14(34-38-18-6-2-4-8-20(18)40(34)36(16)42)11-23-29(32(26)30)27-21(47-49(23,43)44)9-13(25(15)31(27)28)33-37-17-5-1-3-7-19(17)39(33)35/h1-12H
• InChIKey: OFQDUAXSFAGYNI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 155.48 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione?

The IUPAC name of 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione (CID 58616103) is 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione.

What is the SMILES notation for 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione?

The canonical SMILES for 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione is O=c1c2cc3c4c5c(cc6c(=O)n7c8ccccc8nc7c7cc8c(c9c(cc(c2c49)c2nc4ccccc4n12)OS8(=O)=O)c5c67)S(=O)(=O)O3.

What is the InChIKey of 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione?

The InChIKey is OFQDUAXSFAGYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12N4O8S2/c41-35-15-10-22-28-30-24(50(45,46)48-22)12-16-26-14(34-38-18-6-2-4-8-20(18)40(34)36(16)42)11-23-29(32(26)30)27-21(47-49(23,43)44)9-13(25(15)31(27)28)33-37-17-5-1-3-7-19(17)39(33)35/h1-12H.

What are the key properties of 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione?

21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione has a molecular weight of 692.65 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21,38,38-tetraoxo-20,39-dioxa-21λ6,38λ6-dithia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.026,34.027,32.035,43.037,42]tetratetraconta-1(43),2(22),3(19),4,6(44),7,9,11,13,17,23,27,29,31,33,35,37(42),40-octadecaene-16,25-dione is sourced from PubChem (CID 58616103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).