12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one

C57H26O18 — CID 135196797

About 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one

12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one (PubChem CID 135196797) has the molecular formula C57H26O18 and a molecular weight of 998.82 g/mol. Its IUPAC name is 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one.

Molecular Properties

• Compound Name: 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one
• PubChem CID: 135196797
• Molecular Formula: C57H26O18
• Molecular Weight: 998.82 g/mol
• Exact Mass: 998.11
• IUPAC Name: 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one
• SMILES: O=c1c2ccc3c(c2oc2ccc4ccc5c(c4c12)OC(c1cc2ccc4c(c2c2c(=O)c6cc7c(cc6oc12)OCO7)OC(c1cc2ccc6c(c2c2c(=O)c7c8c(ccc7oc12)OCO8)OCO6)O4)O5)OCO3
• InChI: InChI=1S/C57H26O18/c58-45-24-5-10-32-55(68-20-63-32)50(24)70-28-6-1-21-2-8-33-53(38(21)41(28)45)74-56(72-33)26-14-23-4-9-34-54(40(23)43-46(59)25-15-36-37(65-17-64-36)16-35(25)71-48(26)43)75-57(73-34)27-13-22-3-7-30-51(66-18-61-30)39(22)44-47(60)42-29(69-49(27)44)11-12-31-52(42)67-19-62-31/h1-16,56-57H,17-20H2
• InChIKey: ODDQFUSMQTUSSB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 201.39 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.82
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one?

The IUPAC name of 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one (CID 135196797) is 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one.

What is the SMILES notation for 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one?

The canonical SMILES for 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one is O=c1c2ccc3c(c2oc2ccc4ccc5c(c4c12)OC(c1cc2ccc4c(c2c2c(=O)c6cc7c(cc6oc12)OCO7)OC(c1cc2ccc6c(c2c2c(=O)c7c8c(ccc7oc12)OCO8)OCO6)O4)O5)OCO3.

What is the InChIKey of 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one?

The InChIKey is ODDQFUSMQTUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H26O18/c58-45-24-5-10-32-55(68-20-63-32)50(24)70-28-6-1-21-2-8-33-53(38(21)41(28)45)74-56(72-33)26-14-23-4-9-34-54(40(23)43-46(59)25-15-36-37(65-17-64-36)16-35(25)71-48(26)43)75-57(73-34)27-13-22-3-7-30-51(66-18-61-30)39(22)44-47(60)42-29(69-49(27)44)11-12-31-52(42)67-19-62-31/h1-16,56-57H,17-20H2.

What are the key properties of 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one?

12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one has a molecular weight of 998.82 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(24-oxo-4,6,14,17,19-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.016,20]tetracosa-1(13),2(10),3(7),8,11,15(23),16(20),21-octaen-5-yl)-5-(24-oxo-4,6,14,19,21-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.018,22]tetracosa-1,3(7),8,10,12,15(23),16,18(22)-octaen-12-yl)-4,6,14,18,20-pentaoxahexacyclo[11.11.0.02,10.03,7.015,23.017,21]tetracosa-1,3(7),8,10,12,15,17(21),22-octaen-24-one is sourced from PubChem (CID 135196797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).