ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate

C81H96N12O6 — CID 53382451

About ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate

ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate (PubChem CID 53382451) has the molecular formula C81H96N12O6 and a molecular weight of 1333.74 g/mol. Its IUPAC name is ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate
• PubChem CID: 53382451
• Molecular Formula: C81H96N12O6
• Molecular Weight: 1333.74 g/mol
• Exact Mass: 1332.76
• IUPAC Name: ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2cc3ccc2/C=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc(cc2N2CCN(C(=O)OCC)CC2)-c2ccc(cc2)/C=N/[C@@H]2CCCC[C@H]2/N=C\c2ccc(cc2)-c2ccc(c(N4CCN(C(=O)OCC)CC4)c2)/C=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc-3cc2)CC1
• InChI: InChI=1S/C81H96N12O6/c1-4-97-79(94)91-43-37-88(38-44-91)76-49-64-31-34-67(76)55-85-73-16-10-9-15-72(73)84-54-60-23-29-63(30-24-60)66-33-36-69(78(51-66)90-41-47-93(48-42-90)81(96)99-6-3)57-87-75-18-12-11-17-74(75)86-56-68-35-32-65(50-77(68)89-39-45-92(46-40-89)80(95)98-5-2)62-27-21-59(22-28-62)53-83-71-14-8-7-13-70(71)82-52-58-19-25-61(64)26-20-58/h19-36,49-57,70-75H,4-18,37-48H2,1-3H3/b82-52-,83-53+,84-54-,85-55-,86-56-,87-57-/t70-,71-,72-,73-,74-,75-/m1/s1
• InChIKey: XVJKSFRJNNNHQW-RKLDBEJISA-N
• XLogP: 14.38
• TPSA: 172.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.74
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate (CID 53382451) is ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc3ccc2/C=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc(cc2N2CCN(C(=O)OCC)CC2)-c2ccc(cc2)/C=N/[C@@H]2CCCC[C@H]2/N=C\c2ccc(cc2)-c2ccc(c(N4CCN(C(=O)OCC)CC4)c2)/C=N\[C@@H]2CCCC[C@H]2/N=C\c2ccc-3cc2)CC1.

What is the InChIKey of ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate?

The InChIKey is XVJKSFRJNNNHQW-RKLDBEJISA-N. The full InChI is InChI=1S/C81H96N12O6/c1-4-97-79(94)91-43-37-88(38-44-91)76-49-64-31-34-67(76)55-85-73-16-10-9-15-72(73)84-54-60-23-29-63(30-24-60)66-33-36-69(78(51-66)90-41-47-93(48-42-90)81(96)99-6-3)57-87-75-18-12-11-17-74(75)86-56-68-35-32-65(50-77(68)89-39-45-92(46-40-89)80(95)98-5-2)62-27-21-59(22-28-62)53-83-71-14-8-7-13-70(71)82-52-58-19-25-61(64)26-20-58/h19-36,49-57,70-75H,4-18,37-48H2,1-3H3/b82-52-,83-53+,84-54-,85-55-,86-56-,87-57-/t70-,71-,72-,73-,74-,75-/m1/s1.

What are the key properties of ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate?

ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate has a molecular weight of 1333.74 g/mol, XLogP of 14.38, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8R,13R,26R,31R,44R,49R)-22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 53382451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).