(3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide

C41H54N6O8S — CID 71557792

About (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide

(3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide (PubChem CID 71557792) has the molecular formula C41H54N6O8S and a molecular weight of 790.98 g/mol. Its IUPAC name is (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide.

Molecular Properties

• Compound Name: (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide
• PubChem CID: 71557792
• Molecular Formula: C41H54N6O8S
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.37
• IUPAC Name: (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)C23CC2C/C=C/CCCCC2NC(=O)OC4CCCC4CCCCCc4nc5ccccc5nc4OC4CC(C(=O)N3)N(C4)C2=O)CC1
• InChI: InChI=1S/C41H54N6O8S/c1-40(21-22-40)56(52,53)46-38(50)41-24-27(41)15-7-3-2-4-8-19-32-37(49)47-25-28(23-33(47)35(48)45-41)54-36-31(42-29-16-10-11-17-30(29)43-36)18-9-5-6-13-26-14-12-20-34(26)55-39(51)44-32/h3,7,10-11,16-17,26-28,32-34H,2,4-6,8-9,12-15,18-25H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b7-3+
• InChIKey: GFEGJNTXUTWIRE-XVNBXDOJSA-N
• XLogP: 4.75
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide?

The IUPAC name of (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide (CID 71557792) is (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide.

What is the SMILES notation for (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide?

The canonical SMILES for (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide is CC1(S(=O)(=O)NC(=O)C23CC2C/C=C/CCCCC2NC(=O)OC4CCCC4CCCCCc4nc5ccccc5nc4OC4CC(C(=O)N3)N(C4)C2=O)CC1.

What is the InChIKey of (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide?

The InChIKey is GFEGJNTXUTWIRE-XVNBXDOJSA-N. The full InChI is InChI=1S/C41H54N6O8S/c1-40(21-22-40)56(52,53)46-38(50)41-24-27(41)15-7-3-2-4-8-19-32-37(49)47-25-28(23-33(47)35(48)45-41)54-36-31(42-29-16-10-11-17-30(29)43-36)18-9-5-6-13-26-14-12-20-34(26)55-39(51)44-32/h3,7,10-11,16-17,26-28,32-34H,2,4-6,8-9,12-15,18-25H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b7-3+.

What are the key properties of (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide?

(3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide has a molecular weight of 790.98 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,24R,28S,33E,36S,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,33-hexaene-38-carboxamide is sourced from PubChem (CID 71557792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).