(3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,15,32-heptaene-36-carboxamide

C41H51N5O9S — CID 71569185

About (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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 71569185) has the molecular formula C41H51N5O9S and a molecular weight of 789.95 g/mol. Its IUPAC name is (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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: 71569185
• Molecular Formula: C41H51N5O9S
• Molecular Weight: 789.95 g/mol
• Exact Mass: 789.34
• IUPAC Name: (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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)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]4C[C@H]4CCC/C=C\2)C(=O)N3C1
• InChI: InChI=1S/C41H51N5O9S/c1-40(19-20-40)56(51,52)45-38(49)41-23-26(41)14-8-4-3-5-10-18-31-37(48)46-24-27(22-32(46)35(47)44-41)54-36-29(34(53-2)28-15-11-12-17-30(28)42-36)16-9-6-7-13-25-21-33(25)55-39(50)43-31/h8-9,11-12,14-17,25-27,31-33H,3-7,10,13,18-24H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/b14-8+,16-9-/t25-,26-,27+,31+,32-,33-,41-/m1/s1
• InChIKey: LJLZRBYNXKYQAM-PDHJCJAKSA-N
• XLogP: 4.67
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.95
LogP ≤ 5	4.67
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,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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 71569185) is (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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)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]4C[C@H]4CCC/C=C\2)C(=O)N3C1.

What is the InChIKey of (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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 LJLZRBYNXKYQAM-PDHJCJAKSA-N. The full InChI is InChI=1S/C41H51N5O9S/c1-40(19-20-40)56(51,52)45-38(49)41-23-26(41)14-8-4-3-5-10-18-31-37(48)46-24-27(22-32(46)35(47)44-41)54-36-29(34(53-2)28-15-11-12-17-30(28)42-36)16-9-6-7-13-25-21-33(25)55-39(50)43-31/h8-9,11-12,14-17,25-27,31-33H,3-7,10,13,18-24H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/b14-8+,16-9-/t25-,26-,27+,31+,32-,33-,41-/m1/s1.

What are the key properties of (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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 789.95 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,15E,20R,22R,26S,32Z,34R,36R,39S)-13-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,25,37-tetrazaheptacyclo[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 71569185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).