10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione

C60H64N4O6 — CID 58309866

IUPAC10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
SMILESCCCCCCOc1cc2nc3c4ccc5c6ccc7c(=O)n8c9cc(OCCCCCC)c(OCCCCCC)cc9nc8c8ccc(c9ccc(c(=O)n3c2cc1OCCCCCC)c4c95)c6c78
InChIInChI=1S/C60H64N4O6/c1-5-9-13-17-29-67-49-33-45-47(35-51(49)69-31-19-15-11-7-3)63-57(61-45)41-25-21-37-40-24-28-44-56-42(26-22-38(54(40)56)39-23-27-43(59(63)65)55(41)53(37)39)58-62-46-34-50(68-30-18-14-10-6-2)52(70-32-20-16-12-8-4)36-48(46)64(58)60(44)66/h21-28,33-36H,5-20,29-32H2,1-4H3
InChIKeyDJDWMPBRDVGWSA-UHFFFAOYSA-N
MW937.19 g/mol
LogP15.08
Rot. Bonds24

About 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione

10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione (PubChem CID 58309866) has the molecular formula C60H64N4O6 and a molecular weight of 937.19 g/mol. Its IUPAC name is 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
PubChem CID58309866
Molecular FormulaC60H64N4O6
Molecular Weight937.19 g/mol
Exact Mass936.48
IUPAC Name10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
SMILESCCCCCCOc1cc2nc3c4ccc5c6ccc7c(=O)n8c9cc(OCCCCCC)c(OCCCCCC)cc9nc8c8ccc(c9ccc(c(=O)n3c2cc1OCCCCCC)c4c95)c6c78
InChIInChI=1S/C60H64N4O6/c1-5-9-13-17-29-67-49-33-45-47(35-51(49)69-31-19-15-11-7-3)63-57(61-45)41-25-21-37-40-24-28-44-56-42(26-22-38(54(40)56)39-23-27-43(59(63)65)55(41)53(37)39)58-62-46-34-50(68-30-18-14-10-6-2)52(70-32-20-16-12-8-4)36-48(46)64(58)60(44)66/h21-28,33-36H,5-20,29-32H2,1-4H3
InChIKeyDJDWMPBRDVGWSA-UHFFFAOYSA-N
XLogP15.08
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.19
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
The IUPAC name of 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione (CID 58309866) is 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
The canonical SMILES for 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione is CCCCCCOc1cc2nc3c4ccc5c6ccc7c(=O)n8c9cc(OCCCCCC)c(OCCCCCC)cc9nc8c8ccc(c9ccc(c(=O)n3c2cc1OCCCCCC)c4c95)c6c78.
What is the InChIKey of 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
The InChIKey is DJDWMPBRDVGWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N4O6/c1-5-9-13-17-29-67-49-33-45-47(35-51(49)69-31-19-15-11-7-3)63-57(61-45)41-25-21-37-40-24-28-44-56-42(26-22-38(54(40)56)39-23-27-43(59(63)65)55(41)53(37)39)58-62-46-34-50(68-30-18-14-10-6-2)52(70-32-20-16-12-8-4)36-48(46)64(58)60(44)66/h21-28,33-36H,5-20,29-32H2,1-4H3.
What are the key properties of 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione?
10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione has a molecular weight of 937.19 g/mol, XLogP of 15.08, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,28,29-tetrahexoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 58309866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).