16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione

C46H38N4O8 — CID 101144556

About 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione

16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione (PubChem CID 101144556) has the molecular formula C46H38N4O8 and a molecular weight of 774.83 g/mol. Its IUPAC name is 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione.

Molecular Properties

• Compound Name: 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione
• PubChem CID: 101144556
• Molecular Formula: C46H38N4O8
• Molecular Weight: 774.83 g/mol
• Exact Mass: 774.27
• IUPAC Name: 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione
• SMILES: C=C1COc2cc3ccccc3cc2-c2nc3cc(ccc3o2)C(=O)NCCOCCOCCNC(=O)c2ccc3oc(nc3c2)-c2cc3ccccc3cc2OC1
• InChI: InChI=1S/C46H38N4O8/c1-28-26-55-41-24-31-8-4-2-6-29(31)20-35(41)45-49-37-22-33(10-12-39(37)57-45)43(51)47-14-16-53-18-19-54-17-15-48-44(52)34-11-13-40-38(23-34)50-46(58-40)36-21-30-7-3-5-9-32(30)25-42(36)56-27-28/h2-13,20-25H,1,14-19,26-27H2,(H,47,51)(H,48,52)
• InChIKey: DSTOCRUKJHGUDU-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.83
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione?

The IUPAC name of 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione (CID 101144556) is 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione.

What is the SMILES notation for 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione?

The canonical SMILES for 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione is C=C1COc2cc3ccccc3cc2-c2nc3cc(ccc3o2)C(=O)NCCOCCOCCNC(=O)c2ccc3oc(nc3c2)-c2cc3ccccc3cc2OC1.

What is the InChIKey of 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione?

The InChIKey is DSTOCRUKJHGUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O8/c1-28-26-55-41-24-31-8-4-2-6-29(31)20-35(41)45-49-37-22-33(10-12-39(37)57-45)43(51)47-14-16-53-18-19-54-17-15-48-44(52)34-11-13-40-38(23-34)50-46(58-40)36-21-30-7-3-5-9-32(30)25-42(36)56-27-28/h2-13,20-25H,1,14-19,26-27H2,(H,47,51)(H,48,52).

What are the key properties of 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione?

16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione has a molecular weight of 774.83 g/mol, XLogP of 8.13, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione is sourced from PubChem (CID 101144556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).