(3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide

C124H161N15O27S3 — CID 159346785

About (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide

(3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide (PubChem CID 159346785) has the molecular formula C124H161N15O27S3 and a molecular weight of 2389.93 g/mol. Its IUPAC name is (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide.

Molecular Properties

• Compound Name: (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide
• PubChem CID: 159346785
• Molecular Formula: C124H161N15O27S3
• Molecular Weight: 2389.93 g/mol
• Exact Mass: 2388.08
• IUPAC Name: (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-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]4C[C@H]4CCCCC3)C(=O)N2C1.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@]4(C)C[C@H]4CCCCC3)C(=O)N2C1.COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](CC(=O)O[C@]4(C)C[C@H]4CCCCC3)C(=O)N2C1
• InChI: InChI=1S/C42H55N5O9S.2C41H53N5O9S/c1-40(18-19-40)57(52,53)46-39(51)42-24-28(42)14-9-6-4-5-8-12-26-20-35(48)56-41(2)23-27(41)13-10-7-11-15-32-37(44-33-21-29(54-3)16-17-31(33)43-32)55-30-22-34(36(49)45-42)47(25-30)38(26)50;1-40(17-18-40)56(51,52)45-39(50)41-23-27(41)13-9-5-3-4-7-12-26-20-35(47)55-34-19-25(34)11-8-6-10-14-31-37(43-32-21-28(53-2)15-16-30(32)42-31)54-29-22-33(36(48)44-41)46(24-29)38(26)49;1-40-22-26(40)12-9-6-10-14-32-37(43-33-20-28(53-2)15-18-31(33)42-32)54-29-21-34-36(48)44-41(39(50)45-56(51,52)30-16-17-30)23-27(41)13-8-5-3-4-7-11-25(19-35(47)55-40)38(49)46(34)24-29/h9,14,16-17,21,26-28,30,34H,4-8,10-13,15,18-20,22-25H2,1-3H3,(H,45,49)(H,46,51);9,13,15-16,21,25-27,29,33-34H,3-8,10-12,14,17-20,22-24H2,1-2H3,(H,44,48)(H,45,50);8,13,15,18,20,25-27,29-30,34H,3-7,9-12,14,16-17,19,21-24H2,1-2H3,(H,44,48)(H,45,50)/b14-9+;13-9+;13-8+/t26-,27-,28-,30-,34+,41-,42+;25-,26-,27-,29-,33+,34-,41+;25-,26-,27-,29-,34+,40-,41+/m111/s1
• InChIKey: LGVBSLZKLOYCDC-XZBOZOBDSA-N
• XLogP: 13.69
• TPSA: 549.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 12
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.93
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide?

The IUPAC name of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide (CID 159346785) is (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide.

What is the SMILES notation for (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide?

The canonical SMILES for (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-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]4C[C@H]4CCCCC3)C(=O)N2C1.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@]4(C)C[C@H]4CCCCC3)C(=O)N2C1.COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](CC(=O)O[C@]4(C)C[C@H]4CCCCC3)C(=O)N2C1.

What is the InChIKey of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide?

The InChIKey is LGVBSLZKLOYCDC-XZBOZOBDSA-N. The full InChI is InChI=1S/C42H55N5O9S.2C41H53N5O9S/c1-40(18-19-40)57(52,53)46-39(51)42-24-28(42)14-9-6-4-5-8-12-26-20-35(48)56-41(2)23-27(41)13-10-7-11-15-32-37(44-33-21-29(54-3)16-17-31(33)43-32)55-30-22-34(36(49)45-42)47(25-30)38(26)50;1-40(17-18-40)56(51,52)45-39(50)41-23-27(41)13-9-5-3-4-7-12-26-20-35(47)55-34-19-25(34)11-8-6-10-14-31-37(43-32-21-28(53-2)15-16-30(32)42-31)54-29-22-33(36(48)44-41)46(24-29)38(26)49;1-40-22-26(40)12-9-6-10-14-32-37(43-33-20-28(53-2)15-18-31(33)42-32)54-29-21-34-36(48)44-41(39(50)45-56(51,52)30-16-17-30)23-27(41)13-8-5-3-4-7-11-25(19-35(47)55-40)38(49)46(34)24-29/h9,14,16-17,21,26-28,30,34H,4-8,10-13,15,18-20,22-25H2,1-3H3,(H,45,49)(H,46,51);9,13,15-16,21,25-27,29,33-34H,3-8,10-12,14,17-20,22-24H2,1-2H3,(H,44,48)(H,45,50);8,13,15,18,20,25-27,29-30,34H,3-7,9-12,14,16-17,19,21-24H2,1-2H3,(H,44,48)(H,45,50)/b14-9+;13-9+;13-8+/t26-,27-,28-,30-,34+,41-,42+;25-,26-,27-,29-,33+,34-,41+;25-,26-,27-,29-,34+,40-,41+/m111/s1.

What are the key properties of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide?

(3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide has a molecular weight of 2389.93 g/mol, XLogP of 13.69, 12 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-9-methoxy-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-9-methoxy-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7(12),8,10,13,32-hexaene-36-carboxamide is sourced from PubChem (CID 159346785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).