CID 162831673

C77H104N4O9 — CID 162831673

About CID 162831673

CID 162831673 (PubChem CID 162831673) has the molecular formula C77H104N4O9 and a molecular weight of 1229.70 g/mol.

Molecular Properties

• Compound Name: CID 162831673
• PubChem CID: 162831673
• Molecular Formula: C77H104N4O9
• Molecular Weight: 1229.70 g/mol
• Exact Mass: 1228.78
• IUPAC Name: —
• SMILES: CCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN=C(NC3CCCCC3)Nc3cc(cc4c3OC#CC3(CCCCC3)C3CC(CNC)(CC35C=CC3CC6CCC(CO)C6OC3(O)C5)O4)C13CCCC3C2CCCO
• InChI: InChI=1S/C77H104N4O9/c1-4-50-21-25-58-59(19-14-37-82)61-20-12-33-76(61)56-42-63(81-71(80-57-17-7-5-8-18-57)79-36-13-16-54-15-11-32-75(54,68(85)28-26-62(76)60(58)39-50)44-51-22-27-64(84)65(40-51)87-3)70-66(43-56)89-74(49-78-2)45-67(72(35-38-88-70)30-9-6-10-31-72)73(47-74)34-29-55-41-52-23-24-53(46-83)69(52)90-77(55,86)48-73/h22,26-29,34,40,42-43,50,52-55,57-62,67,69,78,82-84,86H,4-12,14-21,23-25,30-33,37,39,41,44-49H2,1-3H3,(H2,79,80,81)
• InChIKey: SVOLYKTXHXKXLD-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 183.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.70
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162831673?

The IUPAC name of CID 162831673 (CID 162831673) is not available.

What is the SMILES notation for CID 162831673?

The canonical SMILES for CID 162831673 is CCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN=C(NC3CCCCC3)Nc3cc(cc4c3OC#CC3(CCCCC3)C3CC(CNC)(CC35C=CC3CC6CCC(CO)C6OC3(O)C5)O4)C13CCCC3C2CCCO.

What is the InChIKey of CID 162831673?

The InChIKey is SVOLYKTXHXKXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H104N4O9/c1-4-50-21-25-58-59(19-14-37-82)61-20-12-33-76(61)56-42-63(81-71(80-57-17-7-5-8-18-57)79-36-13-16-54-15-11-32-75(54,68(85)28-26-62(76)60(58)39-50)44-51-22-27-64(84)65(40-51)87-3)70-66(43-56)89-74(49-78-2)45-67(72(35-38-88-70)30-9-6-10-31-72)73(47-74)34-29-55-41-52-23-24-53(46-83)69(52)90-77(55,86)48-73/h22,26-29,34,40,42-43,50,52-55,57-62,67,69,78,82-84,86H,4-12,14-21,23-25,30-33,37,39,41,44-49H2,1-3H3,(H2,79,80,81).

What are the key properties of CID 162831673?

CID 162831673 has a molecular weight of 1229.70 g/mol, XLogP of 13.22, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162831673 is sourced from PubChem (CID 162831673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).