4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone

C40H32O16 — CID 169440192

About 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone

4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone (PubChem CID 169440192) has the molecular formula C40H32O16 and a molecular weight of 784.78 g/mol. Its IUPAC name is 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone.

Molecular Properties

• Compound Name: 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
• PubChem CID: 169440192
• Molecular Formula: C40H32O16
• Molecular Weight: 784.78 g/mol
• Exact Mass: 784.27
• IUPAC Name: 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
• SMILES: [2H]C1([2H])OC(=O)c2ccc(cc2)C(=O)OC([2H])([2H])C([2H])([2H])OC(=O)c2ccc(cc2)C(=O)OC([2H])([2H])C([2H])([2H])OC(=O)c2ccc(cc2)C(=O)OC([2H])([2H])C([2H])([2H])OC(=O)c2ccc(cc2)C(=O)OC1([2H])[2H]
• InChI: InChI=1S/C40H32O16/c41-33-25-1-2-26(4-3-25)34(42)50-19-20-52-36(44)28-9-11-30(12-10-28)38(46)54-23-24-56-40(48)32-15-13-31(14-16-32)39(47)55-22-21-53-37(45)29-7-5-27(6-8-29)35(43)51-18-17-49-33/h1-16H,17-24H2/i17D2,18D2,19D2,20D2,21D2,22D2,23D2,24D2
• InChIKey: WTZSFTBPHXWONC-YCTFEWCQSA-N
• XLogP: 4.06
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.78
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?

The IUPAC name of 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone (CID 169440192) is 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone.

What is the SMILES notation for 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?

The canonical SMILES for 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone is [2H]C1([2H])OC(=O)c2ccc(cc2)C(=O)OC([2H])([2H])C([2H])([2H])OC(=O)c2ccc(cc2)C(=O)OC([2H])([2H])C([2H])([2H])OC(=O)c2ccc(cc2)C(=O)OC([2H])([2H])C([2H])([2H])OC(=O)c2ccc(cc2)C(=O)OC1([2H])[2H].

What is the InChIKey of 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?

The InChIKey is WTZSFTBPHXWONC-YCTFEWCQSA-N. The full InChI is InChI=1S/C40H32O16/c41-33-25-1-2-26(4-3-25)34(42)50-19-20-52-36(44)28-9-11-30(12-10-28)38(46)54-23-24-56-40(48)32-15-13-31(14-16-32)39(47)55-22-21-53-37(45)29-7-5-27(6-8-29)35(43)51-18-17-49-33/h1-16H,17-24H2/i17D2,18D2,19D2,20D2,21D2,22D2,23D2,24D2.

What are the key properties of 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone?

4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone has a molecular weight of 784.78 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,14,14,15,15,24,24,25,25,34,34,35,35-hexadecadeuterio-3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone is sourced from PubChem (CID 169440192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).