[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate

C52H66N6O8 — CID 159583934

About [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate

[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate (PubChem CID 159583934) has the molecular formula C52H66N6O8 and a molecular weight of 903.13 g/mol. Its IUPAC name is [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate.

Molecular Properties

• Compound Name: [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate
• PubChem CID: 159583934
• Molecular Formula: C52H66N6O8
• Molecular Weight: 903.13 g/mol
• Exact Mass: 902.49
• IUPAC Name: [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate
• SMILES: CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)c3ccc(NC(=O)CC)cc3)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21
• InChI: InChI=1S/C52H66N6O8/c1-4-40(59)21-12-16-27-48(63)57-36-38-20-11-13-22-42(38)50-51(43-23-14-15-25-45(43)57)58(56-55-50)34-18-17-24-44(54-52(65)37-28-30-39(31-29-37)53-47(62)6-3)46(61)26-10-8-7-9-19-35-66-49(64)33-32-41(60)5-2/h11,13-15,20,22-23,25,28-31,44H,4-10,12,16-19,21,24,26-27,32-36H2,1-3H3,(H,53,62)(H,54,65)
• InChIKey: KVAVTTBUBHJHHT-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 186.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.13
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate?

The IUPAC name of [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate (CID 159583934) is [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate.

What is the SMILES notation for [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate?

The canonical SMILES for [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate is CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)c3ccc(NC(=O)CC)cc3)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21.

What is the InChIKey of [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate?

The InChIKey is KVAVTTBUBHJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N6O8/c1-4-40(59)21-12-16-27-48(63)57-36-38-20-11-13-22-42(38)50-51(43-23-14-15-25-45(43)57)58(56-55-50)34-18-17-24-44(54-52(65)37-28-30-39(31-29-37)53-47(62)6-3)46(61)26-10-8-7-9-19-35-66-49(64)33-32-41(60)5-2/h11,13-15,20,22-23,25,28-31,44H,4-10,12,16-19,21,24,26-27,32-36H2,1-3H3,(H,53,62)(H,54,65).

What are the key properties of [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate?

[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate has a molecular weight of 903.13 g/mol, XLogP of 9.53, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate is sourced from PubChem (CID 159583934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).