(3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

C43H58N6O9S — CID 56962058

About (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

(3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide (PubChem CID 56962058) has the molecular formula C43H58N6O9S and a molecular weight of 835.04 g/mol. Its IUPAC name is (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide.

Molecular Properties

• Compound Name: (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
• PubChem CID: 56962058
• Molecular Formula: C43H58N6O9S
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.40
• IUPAC Name: (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-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)C5CC5)C[C@@H]4/C=C\CCCCCC[C@H](NC(=O)O[C@@H]4CC[C@@H](CCCCC3)C4)C(=O)CN2C1
• InChI: InChI=1S/C43H58N6O9S/c1-56-29-17-20-33-36(22-29)45-40-35(44-33)14-10-6-7-11-27-15-16-30(21-27)58-42(53)46-34-13-9-5-3-2-4-8-12-28-24-43(28,41(52)48-59(54,55)32-18-19-32)47-39(51)37-23-31(57-40)25-49(37)26-38(34)50/h8,12,17,20,22,27-28,30-32,34,37H,2-7,9-11,13-16,18-19,21,23-26H2,1H3,(H,46,53)(H,47,51)(H,48,52)/b12-8-/t27-,28+,30-,31-,34+,37+,43+/m1/s1
• InChIKey: XYVMBWDPOIZFDA-ABGKAKMWSA-N
• XLogP: 4.80
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

The IUPAC name of (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide (CID 56962058) is (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide.

What is the SMILES notation for (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

The canonical SMILES for (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-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)C5CC5)C[C@@H]4/C=C\CCCCCC[C@H](NC(=O)O[C@@H]4CC[C@@H](CCCCC3)C4)C(=O)CN2C1.

What is the InChIKey of (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

The InChIKey is XYVMBWDPOIZFDA-ABGKAKMWSA-N. The full InChI is InChI=1S/C43H58N6O9S/c1-56-29-17-20-33-36(22-29)45-40-35(44-33)14-10-6-7-11-27-15-16-30(21-27)58-42(53)46-34-13-9-5-3-2-4-8-12-28-24-43(28,41(52)48-59(54,55)32-18-19-32)47-39(51)37-23-31(57-40)25-49(37)26-38(34)50/h8,12,17,20,22,27-28,30-32,34,37H,2-7,9-11,13-16,18-19,21,23-26H2,1H3,(H,46,53)(H,47,51)(H,48,52)/b12-8-/t27-,28+,30-,31-,34+,37+,43+/m1/s1.

What are the key properties of (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide?

(3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,23R,27S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-25,40,43-trioxo-4,24-dioxa-1,6,13,26,39-pentazaheptacyclo[25.14.2.13,41.120,23.05,14.07,12.036,38]pentatetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide is sourced from PubChem (CID 56962058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).