3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione

C40H30N6O8S2 — CID 102197712

About 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione

3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione (PubChem CID 102197712) has the molecular formula C40H30N6O8S2 and a molecular weight of 786.85 g/mol. Its IUPAC name is 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione.

Molecular Properties

• Compound Name: 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione
• PubChem CID: 102197712
• Molecular Formula: C40H30N6O8S2
• Molecular Weight: 786.85 g/mol
• Exact Mass: 786.16
• IUPAC Name: 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione
• SMILES: O=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)Nc2cccc(n2)NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(n2)N1
• InChI: InChI=1S/C40H30N6O8S2/c47-37-23-53-31-20-18-25-8-1-3-12-29(25)39(31)40-30-13-4-2-9-26(30)19-21-32(40)54-24-38(48)44-34-15-7-17-36(42-34)46-56(51,52)28-11-5-10-27(22-28)55(49,50)45-35-16-6-14-33(41-35)43-37/h1-22H,23-24H2,(H2,41,43,45,47)(H2,42,44,46,48)
• InChIKey: DAWQIZCSKPDLAR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 194.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.85
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione?

The IUPAC name of 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione (CID 102197712) is 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione.

What is the SMILES notation for 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione?

The canonical SMILES for 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione is O=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)Nc2cccc(n2)NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(n2)N1.

What is the InChIKey of 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione?

The InChIKey is DAWQIZCSKPDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6O8S2/c47-37-23-53-31-20-18-25-8-1-3-12-29(25)39(31)40-30-13-4-2-9-26(30)19-21-32(40)54-24-38(48)44-34-15-7-17-36(42-34)46-56(51,52)28-11-5-10-27(22-28)55(49,50)45-35-16-6-14-33(41-35)43-37/h1-22H,23-24H2,(H2,41,43,45,47)(H2,42,44,46,48).

What are the key properties of 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione?

3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione has a molecular weight of 786.85 g/mol, XLogP of 6.40, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione is sourced from PubChem (CID 102197712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).