CID 171516477

C42H53N8O6SSi — CID 171516477

About CID 171516477

CID 171516477 (PubChem CID 171516477) has the molecular formula C42H53N8O6SSi and a molecular weight of 826.09 g/mol.

Molecular Properties

• Compound Name: CID 171516477
• PubChem CID: 171516477
• Molecular Formula: C42H53N8O6SSi
• Molecular Weight: 826.09 g/mol
• Exact Mass: 825.36
• IUPAC Name: —
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]([Si])(NC(=O)[C@@H]1CN(C(C)=O)CCN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H53N8O6SSi/c1-8-49-33-14-13-27-19-29(33)30(37(49)28-11-9-15-43-36(28)25(2)55-7)20-41(4,5)24-56-39(53)31-12-10-16-50(46-31)40(54)42(58,21-35-44-32(27)23-57-35)45-38(52)34-22-48(26(3)51)18-17-47(34)6/h9,11,13-15,19,23,25,31,34,46H,8,10,12,16-18,20-22,24H2,1-7H3,(H,45,52)/t25-,31-,34-,42+/m0/s1
• InChIKey: YXDNTWADEXKTCT-IILQMAKGSA-N
• XLogP: 3.86
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.09
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 171516477?

The IUPAC name of CID 171516477 (CID 171516477) is not available.

What is the SMILES notation for CID 171516477?

The canonical SMILES for CID 171516477 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]([Si])(NC(=O)[C@@H]1CN(C(C)=O)CCN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 171516477?

The InChIKey is YXDNTWADEXKTCT-IILQMAKGSA-N. The full InChI is InChI=1S/C42H53N8O6SSi/c1-8-49-33-14-13-27-19-29(33)30(37(49)28-11-9-15-43-36(28)25(2)55-7)20-41(4,5)24-56-39(53)31-12-10-16-50(46-31)40(54)42(58,21-35-44-32(27)23-57-35)45-38(52)34-22-48(26(3)51)18-17-47(34)6/h9,11,13-15,19,23,25,31,34,46H,8,10,12,16-18,20-22,24H2,1-7H3,(H,45,52)/t25-,31-,34-,42+/m0/s1.

What are the key properties of CID 171516477?

CID 171516477 has a molecular weight of 826.09 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171516477 is sourced from PubChem (CID 171516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).