CID 162830640

C59H84N2O11S2 — CID 162830640

About CID 162830640

CID 162830640 (PubChem CID 162830640) has the molecular formula C59H84N2O11S2 and a molecular weight of 1061.46 g/mol.

Molecular Properties

• Compound Name: CID 162830640
• PubChem CID: 162830640
• Molecular Formula: C59H84N2O11S2
• Molecular Weight: 1061.46 g/mol
• Exact Mass: 1060.55
• IUPAC Name: —
• SMILES: CNCC1CCC2(CN3C(=O)C24C(CO)CCCC4CSSC(O)C24CC(O)C(O)C5(CCCC5)C2(C)C2CC5C=CCC(O)(C6OC6C(C)C(C)C)C6CCC(O)(C2=CC4=O)C56CCc2cc(O)cc3c2)C1O
• InChI: InChI=1S/C59H84N2O11S2/c1-32(2)33(3)46-49(72-46)57(70)18-9-12-36-24-41-42-26-45(65)56(27-43(64)48(67)53(52(41,56)4)16-6-7-17-53)51(69)74-73-30-38-11-8-10-37(29-62)59(38)50(68)61(31-54(59)19-14-35(28-60-5)47(54)66)39-22-34(23-40(63)25-39)13-20-55(36)44(57)15-21-58(42,55)71/h9,12,22-23,25-26,32-33,35-38,41,43-44,46-49,51,60,62-64,66-67,69-71H,6-8,10-11,13-21,24,27-31H2,1-5H3
• InChIKey: NIKLEOUTEVMWIY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 223.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.46
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162830640?

The IUPAC name of CID 162830640 (CID 162830640) is not available.

What is the SMILES notation for CID 162830640?

The canonical SMILES for CID 162830640 is CNCC1CCC2(CN3C(=O)C24C(CO)CCCC4CSSC(O)C24CC(O)C(O)C5(CCCC5)C2(C)C2CC5C=CCC(O)(C6OC6C(C)C(C)C)C6CCC(O)(C2=CC4=O)C56CCc2cc(O)cc3c2)C1O.

What is the InChIKey of CID 162830640?

The InChIKey is NIKLEOUTEVMWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H84N2O11S2/c1-32(2)33(3)46-49(72-46)57(70)18-9-12-36-24-41-42-26-45(65)56(27-43(64)48(67)53(52(41,56)4)16-6-7-17-53)51(69)74-73-30-38-11-8-10-37(29-62)59(38)50(68)61(31-54(59)19-14-35(28-60-5)47(54)66)39-22-34(23-40(63)25-39)13-20-55(36)44(57)15-21-58(42,55)71/h9,12,22-23,25-26,32-33,35-38,41,43-44,46-49,51,60,62-64,66-67,69-71H,6-8,10-11,13-21,24,27-31H2,1-5H3.

What are the key properties of CID 162830640?

CID 162830640 has a molecular weight of 1061.46 g/mol, XLogP of 6.46, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162830640 is sourced from PubChem (CID 162830640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).