(3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

C43H58N6O8S — CID 170131425

About (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

(3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide (PubChem CID 170131425) has the molecular formula C43H58N6O8S and a molecular weight of 819.04 g/mol. Its IUPAC name is (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide.

Molecular Properties

• Compound Name: (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
• PubChem CID: 170131425
• Molecular Formula: C43H58N6O8S
• Molecular Weight: 819.04 g/mol
• Exact Mass: 818.40
• IUPAC Name: (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)C[C@@H]1C[C@@H]2C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C/CCCCC[C@@H](NC(=O)O[C@H]4CCC[C@H]4CCCCC3)C(=O)N2C1
• InChI: InChI=1S/C43H58N6O8S/c1-42(20-21-42)58(54,55)48-40(52)43-25-29(43)14-8-4-3-5-9-16-33-39(51)49-26-27(23-36(49)38(50)47-43)22-34-31(44-32-19-18-30(56-2)24-35(32)45-34)15-10-6-7-12-28-13-11-17-37(28)57-41(53)46-33/h8,14,18-19,24,27-29,33,36-37H,3-7,9-13,15-17,20-23,25-26H2,1-2H3,(H,46,53)(H,47,50)(H,48,52)/b14-8+/t27-,28-,29+,33-,36-,37+,43+/m1/s1
• InChIKey: BALUZPTZIGXCGH-UZGCKFAASA-N
• XLogP: 5.17
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.04
LogP ≤ 5	5.17
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 (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

The IUPAC name of (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide (CID 170131425) is (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide.

What is the SMILES notation for (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

The canonical SMILES for (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide is COc1ccc2nc3c(nc2c1)C[C@@H]1C[C@@H]2C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C/CCCCC[C@@H](NC(=O)O[C@H]4CCC[C@H]4CCCCC3)C(=O)N2C1.

What is the InChIKey of (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

The InChIKey is BALUZPTZIGXCGH-UZGCKFAASA-N. The full InChI is InChI=1S/C43H58N6O8S/c1-42(20-21-42)58(54,55)48-40(52)43-25-29(43)14-8-4-3-5-9-16-33-39(51)49-26-27(23-36(49)38(50)47-43)22-34-31(44-32-19-18-30(56-2)24-35(32)45-34)15-10-6-7-12-28-13-11-17-37(28)57-41(53)46-33/h8,14,18-19,24,27-29,33,36-37H,3-7,9-13,15-17,20-23,25-26H2,1-2H3,(H,46,53)(H,47,50)(H,48,52)/b14-8+/t27-,28-,29+,33-,36-,37+,43+/m1/s1.

What are the key properties of (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

(3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide has a molecular weight of 819.04 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,20R,24R,28S,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-25-oxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide is sourced from PubChem (CID 170131425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).