7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione

C52H68N4O4 — CID 136877031

About 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione

7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione (PubChem CID 136877031) has the molecular formula C52H68N4O4 and a molecular weight of 813.14 g/mol. Its IUPAC name is 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione.

Molecular Properties

• Compound Name: 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione
• PubChem CID: 136877031
• Molecular Formula: C52H68N4O4
• Molecular Weight: 813.14 g/mol
• Exact Mass: 812.52
• IUPAC Name: 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione
• SMILES: CCCCCC(C)/N=c1\cc2c(=O)n(C(C)CCCCC)c(O)c3ccc4c5/c(=N/C(C)CCCCC)cc6c(=O)n(C(C)CCCCC)c(O)c7ccc(c1c4c32)c5c76
• InChI: InChI=1S/C52H68N4O4/c1-9-13-17-21-31(5)53-41-29-39-43-37(49(57)55(51(39)59)33(7)23-19-15-11-3)28-26-36-46-42(54-32(6)22-18-14-10-2)30-40-44-38(27-25-35(48(44)46)45(41)47(36)43)50(58)56(52(40)60)34(8)24-20-16-12-4/h25-34,57-58H,9-24H2,1-8H3/b53-41+,54-42+
• InChIKey: CMCFRWLNXMIDDD-NSXGZDRVSA-N
• XLogP: 12.68
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.14
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

The IUPAC name of 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione (CID 136877031) is 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione.

What is the SMILES notation for 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

The canonical SMILES for 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione is CCCCCC(C)/N=c1\cc2c(=O)n(C(C)CCCCC)c(O)c3ccc4c5/c(=N/C(C)CCCCC)cc6c(=O)n(C(C)CCCCC)c(O)c7ccc(c1c4c32)c5c76.

What is the InChIKey of 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

The InChIKey is CMCFRWLNXMIDDD-NSXGZDRVSA-N. The full InChI is InChI=1S/C52H68N4O4/c1-9-13-17-21-31(5)53-41-29-39-43-37(49(57)55(51(39)59)33(7)23-19-15-11-3)28-26-36-46-42(54-32(6)22-18-14-10-2)30-40-44-38(27-25-35(48(44)46)45(41)47(36)43)50(58)56(52(40)60)34(8)24-20-16-12-4/h25-34,57-58H,9-24H2,1-8H3/b53-41+,54-42+.

What are the key properties of 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione?

7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione has a molecular weight of 813.14 g/mol, XLogP of 12.68, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-di(heptan-2-yl)-14,26-bis(heptan-2-ylimino)-8,19-dihydroxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),8,10,12,15,19,21,23-decaene-6,17-dione is sourced from PubChem (CID 136877031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).