(3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide

About (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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 50915031) has the molecular formula C41H54N6O9S and a molecular weight of 806.98 g/mol. Its IUPAC name is (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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	50915031
Molecular Formula	C41H54N6O9S
Molecular Weight	806.98 g/mol
Exact Mass	806.37
IUPAC Name	(3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)O[C@@H]4CCC[C@@H]4CCCCC3)C(=O)N2C1
InChI	InChI=1S/C41H54N6O9S/c1-54-27-17-20-30-33(21-27)43-37-31(42-30)14-9-5-6-11-25-12-10-16-35(25)56-40(51)44-32-15-8-4-2-3-7-13-26-23-41(26,39(50)46-57(52,53)29-18-19-29)45-36(48)34-22-28(55-37)24-47(34)38(32)49/h7,13,17,20-21,25-26,28-29,32,34-35H,2-6,8-12,14-16,18-19,22-24H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b13-7+/t25-,26+,28-,32-,34+,35+,41-/m0/s1
InChIKey	ZTKDQORNHQNAMC-YVGKEVCRSA-N
XLogP	4.37
TPSA	195.22 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.98
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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 50915031) is (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)O[C@@H]4CCC[C@@H]4CCCCC3)C(=O)N2C1.

What is the InChIKey of (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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 ZTKDQORNHQNAMC-YVGKEVCRSA-N. The full InChI is InChI=1S/C41H54N6O9S/c1-54-27-17-20-30-33(21-27)43-37-31(42-30)14-9-5-6-11-25-12-10-16-35(25)56-40(51)44-32-15-8-4-2-3-7-13-26-23-41(26,39(50)46-57(52,53)29-18-19-29)45-36(48)34-22-28(55-37)24-47(34)38(32)49/h7,13,17,20-21,25-26,28-29,32,34-35H,2-6,8-12,14-16,18-19,22-24H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b13-7+/t25-,26+,28-,32-,34+,35+,41-/m0/s1.

What are the key properties of (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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 806.98 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,24R,28S,34Z,36R,38S,41S)-N-cyclopropylsulfonyl-9-methoxy-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[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 50915031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).