ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate

C61H83NO3 — CID 134952167

IUPACethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate
SMILESCCCCCCCCC(CCCCCC)COc1ccc(-c2cc3c4c5c2cccc5c2cccc5ccc(c4c52)n3CC(CCCCCC)CCCCCCCC)c(C(=O)OCC)c1
InChIInChI=1S/C61H83NO3/c1-6-11-15-19-21-25-30-45(29-23-17-13-8-3)43-62-55-40-37-47-33-27-34-50-51-35-28-36-52-53(42-56(62)60(58(51)52)59(55)57(47)50)49-39-38-48(41-54(49)61(63)64-10-5)65-44-46(31-24-18-14-9-4)32-26-22-20-16-12-7-2/h27-28,33-42,45-46H,6-26,29-32,43-44H2,1-5H3
InChIKeyXBUDMZWBZFVMOV-UHFFFAOYSA-N
MW878.34 g/mol
LogP19.03
Rot. Bonds32

About ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate

ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate (PubChem CID 134952167) has the molecular formula C61H83NO3 and a molecular weight of 878.34 g/mol. Its IUPAC name is ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate
PubChem CID134952167
Molecular FormulaC61H83NO3
Molecular Weight878.34 g/mol
Exact Mass877.64
IUPAC Nameethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate
SMILESCCCCCCCCC(CCCCCC)COc1ccc(-c2cc3c4c5c2cccc5c2cccc5ccc(c4c52)n3CC(CCCCCC)CCCCCCCC)c(C(=O)OCC)c1
InChIInChI=1S/C61H83NO3/c1-6-11-15-19-21-25-30-45(29-23-17-13-8-3)43-62-55-40-37-47-33-27-34-50-51-35-28-36-52-53(42-56(62)60(58(51)52)59(55)57(47)50)49-39-38-48(41-54(49)61(63)64-10-5)65-44-46(31-24-18-14-9-4)32-26-22-20-16-12-7-2/h27-28,33-42,45-46H,6-26,29-32,43-44H2,1-5H3
InChIKeyXBUDMZWBZFVMOV-UHFFFAOYSA-N
XLogP19.03
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.34
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate?
The IUPAC name of ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate (CID 134952167) is ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate.
What is the SMILES notation for ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate?
The canonical SMILES for ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate is CCCCCCCCC(CCCCCC)COc1ccc(-c2cc3c4c5c2cccc5c2cccc5ccc(c4c52)n3CC(CCCCCC)CCCCCCCC)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate?
The InChIKey is XBUDMZWBZFVMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H83NO3/c1-6-11-15-19-21-25-30-45(29-23-17-13-8-3)43-62-55-40-37-47-33-27-34-50-51-35-28-36-52-53(42-56(62)60(58(51)52)59(55)57(47)50)49-39-38-48(41-54(49)61(63)64-10-5)65-44-46(31-24-18-14-9-4)32-26-22-20-16-12-7-2/h27-28,33-42,45-46H,6-26,29-32,43-44H2,1-5H3.
What are the key properties of ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate?
ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate has a molecular weight of 878.34 g/mol, XLogP of 19.03, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hexyldecoxy)-2-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]benzoate is sourced from PubChem (CID 134952167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).