(3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide

C43H53N3O9S — CID 152863414

About (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide

(3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide (PubChem CID 152863414) has the molecular formula C43H53N3O9S and a molecular weight of 787.98 g/mol. Its IUPAC name is (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide
• PubChem CID: 152863414
• Molecular Formula: C43H53N3O9S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.35
• IUPAC Name: (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide
• SMILES: COc1c2c(nc3ccccc13)O[C@@H]1C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C/CCCCC[C@H](CC(=O)O[C@@H]4C[C@H]4CCC/C=C/2)C(=O)N3C1
• InChI: InChI=1S/C43H53N3O9S/c1-42(19-20-42)56(51,52)45-41(50)43-24-29(43)15-9-5-3-4-7-14-28-22-37(48)55-36-21-27(36)13-8-6-10-17-32-38(53-2)31-16-11-12-18-33(31)44-39(32)54-30-23-34(35(47)25-43)46(26-30)40(28)49/h9-12,15-18,27-30,34,36H,3-8,13-14,19-26H2,1-2H3,(H,45,50)/b15-9+,17-10?/t27-,28-,29-,30-,34+,36-,43-/m1/s1
• InChIKey: TXZJRFFWYWDIBI-UGZTZQBASA-N
• XLogP: 6.21
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
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,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

The IUPAC name of (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide (CID 152863414) is (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide.

What is the SMILES notation for (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

The canonical SMILES for (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide is COc1c2c(nc3ccccc13)O[C@@H]1C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C/CCCCC[C@H](CC(=O)O[C@@H]4C[C@H]4CCC/C=C/2)C(=O)N3C1.

What is the InChIKey of (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

The InChIKey is TXZJRFFWYWDIBI-UGZTZQBASA-N. The full InChI is InChI=1S/C43H53N3O9S/c1-42(19-20-42)56(51,52)45-41(50)43-24-29(43)15-9-5-3-4-7-14-28-22-37(48)55-36-21-27(36)13-8-6-10-17-32-38(53-2)31-16-11-12-18-33(31)44-39(32)54-30-23-34(35(47)25-43)46(26-30)40(28)49/h9-12,15-18,27-30,34,36H,3-8,13-14,19-26H2,1-2H3,(H,45,50)/b15-9+,17-10?/t27-,28-,29-,30-,34+,36-,43-/m1/s1.

What are the key properties of (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide?

(3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide has a molecular weight of 787.98 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,15E,20R,22R,26R,32Z,34S,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6-diazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide is sourced from PubChem (CID 152863414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).