18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate

C28H26N4O4S — CID 101165344

About 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate

18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate (PubChem CID 101165344) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate.

Molecular Properties

• Compound Name: 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate
• PubChem CID: 101165344
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate
• SMILES: COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15C(C(=O)On1ccccc1=S)C2)[C@@]43C#N
• InChI: InChI=1S/C28H26N4O4S/c1-35-23(33)19-15-25-10-6-12-31-14-11-26(27(25,31)17-29)18-7-2-3-8-21(18)30-28(19,26)20(16-25)24(34)36-32-13-5-4-9-22(32)37/h2-5,7-9,13,15,20,30H,6,10-12,14,16H2,1H3/t20?,25-,26+,27-,28-/m0/s1
• InChIKey: ZEPFMPHXADADDP-AXCOEPQMSA-N
• XLogP: 3.16
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate?

The IUPAC name of 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate (CID 101165344) is 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate.

What is the SMILES notation for 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate?

The canonical SMILES for 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate is COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15C(C(=O)On1ccccc1=S)C2)[C@@]43C#N.

What is the InChIKey of 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate?

The InChIKey is ZEPFMPHXADADDP-AXCOEPQMSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-35-23(33)19-15-25-10-6-12-31-14-11-26(27(25,31)17-29)18-7-2-3-8-21(18)30-28(19,26)20(16-25)24(34)36-32-13-5-4-9-22(32)37/h2-5,7-9,13,15,20,30H,6,10-12,14,16H2,1H3/t20?,25-,26+,27-,28-/m0/s1.

What are the key properties of 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate?

18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate has a molecular weight of 514.61 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-O-methyl 19-O-(2-sulfanylidene-1-pyridinyl) (1S,9S,16R,21S)-21-cyano-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18,19-dicarboxylate is sourced from PubChem (CID 101165344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).