methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate

C40H46N4O3 — CID 24824308

About methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate

methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate (PubChem CID 24824308) has the molecular formula C40H46N4O3 and a molecular weight of 630.83 g/mol. Its IUPAC name is methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate
• PubChem CID: 24824308
• Molecular Formula: C40H46N4O3
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.36
• IUPAC Name: methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate
• SMILES: C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@@]67CC[N@@+]8([O-])CCC[C@@]9(CC[C@@]56[C@H]9C)[C@@H]78)[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14
• InChI: InChI=1S/C40H46N4O3/c1-4-25-22-41-18-16-37-23-42-33-28(38-17-20-44(46)19-8-13-36(35(38)44)14-15-39(38,42)24(36)2)10-7-11-29(33)40(37)31(41)21-26(25)32(34(45)47-3)43(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26-,31-,32-,35-,36-,37-,38+,39-,40+,44-/m0/s1
• InChIKey: PSDHEEDYXNTNPY-XLJVIYDCSA-N
• XLogP: 5.36
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate?

The IUPAC name of methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate (CID 24824308) is methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate.

What is the SMILES notation for methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate?

The canonical SMILES for methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate is C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@@]67CC[N@@+]8([O-])CCC[C@@]9(CC[C@@]56[C@H]9C)[C@@H]78)[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14.

What is the InChIKey of methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate?

The InChIKey is PSDHEEDYXNTNPY-XLJVIYDCSA-N. The full InChI is InChI=1S/C40H46N4O3/c1-4-25-22-41-18-16-37-23-42-33-28(38-17-20-44(46)19-8-13-36(35(38)44)14-15-39(38,42)24(36)2)10-7-11-29(33)40(37)31(41)21-26(25)32(34(45)47-3)43(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26-,31-,32-,35-,36-,37-,38+,39-,40+,44-/m0/s1.

What are the key properties of methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate?

methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate has a molecular weight of 630.83 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4S,7S,11S,14R,20R,21S,24E,25S,26S,38S,39S)-24-ethylidene-39-methyl-11-oxido-3,22,27-triaza-11-azoniadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]nonatriaconta-15(37),16,18,28,30,32-hexaene-26-carboxylate is sourced from PubChem (CID 24824308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).