(3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

C43H57N5O9S — CID 157103015

About (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

(3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 157103015) has the molecular formula C43H57N5O9S and a molecular weight of 820.02 g/mol. Its IUPAC name is (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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: (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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: 157103015
• Molecular Formula: C43H57N5O9S
• Molecular Weight: 820.02 g/mol
• Exact Mass: 819.39
• IUPAC Name: (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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)O[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](CC(=O)O[C@@H]4CCC[C@@H]4CCCCC3)C(=O)N2C1
• InChI: InChI=1S/C43H57N5O9S/c1-42(20-21-42)58(53,54)47-41(52)43-25-29(43)15-9-5-3-4-7-13-28-22-37(49)57-36-17-11-14-27(36)12-8-6-10-16-33-39(45-34-23-30(55-2)18-19-32(34)44-33)56-31-24-35(38(50)46-43)48(26-31)40(28)51/h9,15,18-19,23,27-29,31,35-36H,3-8,10-14,16-17,20-22,24-26H2,1-2H3,(H,46,50)(H,47,52)/b15-9+/t27-,28-,29+,31-,35+,36+,43+/m0/s1
• InChIKey: MCBXBCHEDVZYBM-DDVIRZSSSA-N
• XLogP: 5.22
• TPSA: 183.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.02
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 157103015) is (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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)O[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](CC(=O)O[C@@H]4CCC[C@@H]4CCCCC3)C(=O)N2C1.

What is the InChIKey of (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 MCBXBCHEDVZYBM-DDVIRZSSSA-N. The full InChI is InChI=1S/C43H57N5O9S/c1-42(20-21-42)58(53,54)47-41(52)43-25-29(43)15-9-5-3-4-7-13-28-22-37(49)57-36-17-11-14-27(36)12-8-6-10-16-33-39(45-34-23-30(55-2)18-19-32(34)44-33)56-31-24-35(38(50)46-43)48(26-31)40(28)51/h9,15,18-19,23,27-29,31,35-36H,3-8,10-14,16-17,20-22,24-26H2,1-2H3,(H,46,50)(H,47,52)/b15-9+/t27-,28-,29+,31-,35+,36+,43+/m0/s1.

What are the key properties of (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

(3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 820.02 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,24R,28R,34Z,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[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 157103015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).