CID 169410154

C41H66LiN7O17P3S — CID 169410154

About CID 169410154

CID 169410154 (PubChem CID 169410154) has the molecular formula C41H66LiN7O17P3S and a molecular weight of 1060.94 g/mol.

Molecular Properties

• Compound Name: CID 169410154
• PubChem CID: 169410154
• Molecular Formula: C41H66LiN7O17P3S
• Molecular Weight: 1060.94 g/mol
• Exact Mass: 1060.36
• IUPAC Name: —
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.[Li]
• InChI: InChI=1S/C41H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);/t30-,34-,35-,36?,40-;/m1./s1
• InChIKey: UEPDJWTVQVRRKJ-PZBIGMEASA-N
• XLogP: 4.43
• TPSA: 363.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169410154?

The IUPAC name of CID 169410154 (CID 169410154) is not available.

What is the SMILES notation for CID 169410154?

The canonical SMILES for CID 169410154 is CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.[Li].

What is the InChIKey of CID 169410154?

The InChIKey is UEPDJWTVQVRRKJ-PZBIGMEASA-N. The full InChI is InChI=1S/C41H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);/t30-,34-,35-,36?,40-;/m1./s1.

What are the key properties of CID 169410154?

CID 169410154 has a molecular weight of 1060.94 g/mol, XLogP of 4.43, 33 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169410154 is sourced from PubChem (CID 169410154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).