ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate

C71H55N3O2 — CID 163871305

About ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate

ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate (PubChem CID 163871305) has the molecular formula C71H55N3O2 and a molecular weight of 982.24 g/mol. Its IUPAC name is ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
• PubChem CID: 163871305
• Molecular Formula: C71H55N3O2
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.43
• IUPAC Name: ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
• SMILES: CCCC[C@]1(C[C@]2(C[C@]3(CCC(=O)OCC)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C71H55N3O2/c1-3-5-37-69(53-33-30-44-18-6-12-24-50(44)63(53)66-56(69)39-47-21-9-15-27-59(47)72-66)42-71(55-35-32-46-20-8-14-26-52(46)65(55)68-58(71)41-49-23-11-17-29-61(49)74-68)43-70(38-36-62(75)76-4-2)54-34-31-45-19-7-13-25-51(45)64(54)67-57(70)40-48-22-10-16-28-60(48)73-67/h6-35,39-41H,3-5,36-38,42-43H2,1-2H3/t69-,70+,71-/m1/s1
• InChIKey: YFTSZCCJXGOPAF-CISUFZQDSA-N
• XLogP: 17.30
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

The IUPAC name of ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate (CID 163871305) is ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate.

What is the SMILES notation for ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

The canonical SMILES for ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate is CCCC[C@]1(C[C@]2(C[C@]3(CCC(=O)OCC)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21.

What is the InChIKey of ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

The InChIKey is YFTSZCCJXGOPAF-CISUFZQDSA-N. The full InChI is InChI=1S/C71H55N3O2/c1-3-5-37-69(53-33-30-44-18-6-12-24-50(44)63(53)66-56(69)39-47-21-9-15-27-59(47)72-66)42-71(55-35-32-46-20-8-14-26-52(46)65(55)68-58(71)41-49-23-11-17-29-61(49)74-68)43-70(38-36-62(75)76-4-2)54-34-31-45-19-7-13-25-51(45)64(54)67-57(70)40-48-22-10-16-28-60(48)73-67/h6-35,39-41H,3-5,36-38,42-43H2,1-2H3/t69-,70+,71-/m1/s1.

What are the key properties of ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate has a molecular weight of 982.24 g/mol, XLogP of 17.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate is sourced from PubChem (CID 163871305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).