25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide

C40H52N6O8S — CID 123475694

About 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide

25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide (PubChem CID 123475694) has the molecular formula C40H52N6O8S and a molecular weight of 776.96 g/mol. Its IUPAC name is 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide.

Molecular Properties

• Compound Name: 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
• PubChem CID: 123475694
• Molecular Formula: C40H52N6O8S
• Molecular Weight: 776.96 g/mol
• Exact Mass: 776.36
• IUPAC Name: 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2C(=O)N4CC(CC4C(=O)N3)Oc3nc4ccccc4nc3CCCCCC3CC3OCN2C=O)CC1
• InChI: InChI=1S/C40H52N6O8S/c1-39(18-19-39)55(51,52)44-38(50)40-22-27(40)13-7-3-2-4-9-17-32-37(49)46-23-28(21-33(46)35(48)43-40)54-36-31(41-29-14-10-11-15-30(29)42-36)16-8-5-6-12-26-20-34(26)53-25-45(32)24-47/h7,10-11,13-15,24,26-28,32-34H,2-6,8-9,12,16-23,25H2,1H3,(H,43,48)(H,44,50)
• InChIKey: SXKBLVXDRQJWEF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

The IUPAC name of 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide (CID 123475694) is 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide.

What is the SMILES notation for 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

The canonical SMILES for 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide is CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2C(=O)N4CC(CC4C(=O)N3)Oc3nc4ccccc4nc3CCCCCC3CC3OCN2C=O)CC1.

What is the InChIKey of 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

The InChIKey is SXKBLVXDRQJWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O8S/c1-39(18-19-39)55(51,52)44-38(50)40-22-27(40)13-7-3-2-4-9-17-32-37(49)46-23-28(21-33(46)35(48)43-40)54-36-31(41-29-14-10-11-15-30(29)42-36)16-8-5-6-12-26-20-34(26)53-25-45(32)24-47/h7,10-11,13-15,24,26-28,32-34H,2-6,8-9,12,16-23,25H2,1H3,(H,43,48)(H,44,50).

What are the key properties of 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide has a molecular weight of 776.96 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 25-formyl-N-(1-methylcyclopropyl)sulfonyl-38,40-dioxo-4,23-dioxa-1,6,13,25,37-pentazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide is sourced from PubChem (CID 123475694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).