ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

C46H53Cl4N3O9S — CID 118074377

IUPACethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=NC(C)(C)C=C3CS(=O)(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C46H53Cl4N3O9S/c1-8-53-34-23-36-31(20-29(34)27(3)24-46(53,6)7)37(38-39(44(54)61-9-2)41(48)43(50)42(49)40(38)47)32-21-30-28(25-45(4,5)51-33(30)22-35(32)62-36)26-63(55,56)52-10-12-57-14-16-59-18-19-60-17-15-58-13-11-52/h20-25H,8-19,26H2,1-7H3
InChIKeyFQZZHHDJBGCRMP-UHFFFAOYSA-N
MW965.82 g/mol
LogP8.36
Rot. Bonds7

About ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (PubChem CID 118074377) has the molecular formula C46H53Cl4N3O9S and a molecular weight of 965.82 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.

Molecular Properties

Compound Nameethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
PubChem CID118074377
Molecular FormulaC46H53Cl4N3O9S
Molecular Weight965.82 g/mol
Exact Mass963.23
IUPAC Nameethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
SMILESCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=NC(C)(C)C=C3CS(=O)(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C46H53Cl4N3O9S/c1-8-53-34-23-36-31(20-29(34)27(3)24-46(53,6)7)37(38-39(44(54)61-9-2)41(48)43(50)42(49)40(38)47)32-21-30-28(25-45(4,5)51-33(30)22-35(32)62-36)26-63(55,56)52-10-12-57-14-16-59-18-19-60-17-15-58-13-11-52/h20-25H,8-19,26H2,1-7H3
InChIKeyFQZZHHDJBGCRMP-UHFFFAOYSA-N
XLogP8.36
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.82
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The IUPAC name of ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (CID 118074377) is ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.
What is the SMILES notation for ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The canonical SMILES for ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=NC(C)(C)C=C3CS(=O)(=O)N1CCOCCOCCOCCOCC1.
What is the InChIKey of ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
The InChIKey is FQZZHHDJBGCRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53Cl4N3O9S/c1-8-53-34-23-36-31(20-29(34)27(3)24-46(53,6)7)37(38-39(44(54)61-9-2)41(48)43(50)42(49)40(38)47)32-21-30-28(25-45(4,5)51-33(30)22-35(32)62-36)26-63(55,56)52-10-12-57-14-16-59-18-19-60-17-15-58-13-11-52/h20-25H,8-19,26H2,1-7H3.
What are the key properties of ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?
ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate has a molecular weight of 965.82 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5-tetrachloro-6-[20-ethyl-7,7,17,19,19-pentamethyl-9-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylsulfonylmethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is sourced from PubChem (CID 118074377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).