ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate

C112H132Cl8N12O24 — CID 102487927

IUPACethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate
SMILESCCCCCCCCCCCC1c2cc3c4cc2OC2(Cl)N=C5C(=O)N(CC(=O)OCC)C(=O)C5=NC2(Cl)Oc2cc5c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1OC1(Cl)N=C6C(=O)N(CC(=O)OCC)C(=O)C6=NC1(Cl)O5)OC1(Cl)N=C5C(=O)N(CC(=O)OCC)C(=O)C5=NC1(Cl)Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)OC1(Cl)N=C2C(=O)N(CC(=O)OCC)C(=O)C2=NC1(Cl)O4
InChIInChI=1S/C112H132Cl8N12O24/c1-9-17-21-25-29-33-37-41-45-49-65-69-53-71-66(50-46-42-38-34-30-26-22-18-10-2)73-55-75-68(52-48-44-40-36-32-28-24-20-12-4)76-56-74-67(51-47-43-39-35-31-27-23-19-11-3)72-54-70(65)78-58-80(72)152-108(116)110(118,126-94-92(124-108)100(140)131(102(94)142)63-87(135)147-15-7)154-82(74)60-84(76)156-112(120)111(119,127-95-96(128-112)104(144)132(103(95)143)64-88(136)148-16-8)155-83(75)59-81(73)153-109(117)107(115,123-91-93(125-109)101(141)130(99(91)139)62-86(134)146-14-6)151-79(71)57-77(69)149-105(113)106(114,150-78)122-90-89(121-105)97(137)129(98(90)138)61-85(133)145-13-5/h53-60,65-68H,9-52,61-64H2,1-8H3
InChIKeyIWVUNJHSCVBIOQ-UHFFFAOYSA-N
MW2313.97 g/mol
LogP21.75
Rot. Bonds52

About ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate

ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate (PubChem CID 102487927) has the molecular formula C112H132Cl8N12O24 and a molecular weight of 2313.97 g/mol. Its IUPAC name is ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate
PubChem CID102487927
Molecular FormulaC112H132Cl8N12O24
Molecular Weight2313.97 g/mol
Exact Mass2308.70
IUPAC Nameethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate
SMILESCCCCCCCCCCCC1c2cc3c4cc2OC2(Cl)N=C5C(=O)N(CC(=O)OCC)C(=O)C5=NC2(Cl)Oc2cc5c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1OC1(Cl)N=C6C(=O)N(CC(=O)OCC)C(=O)C6=NC1(Cl)O5)OC1(Cl)N=C5C(=O)N(CC(=O)OCC)C(=O)C5=NC1(Cl)Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)OC1(Cl)N=C2C(=O)N(CC(=O)OCC)C(=O)C2=NC1(Cl)O4
InChIInChI=1S/C112H132Cl8N12O24/c1-9-17-21-25-29-33-37-41-45-49-65-69-53-71-66(50-46-42-38-34-30-26-22-18-10-2)73-55-75-68(52-48-44-40-36-32-28-24-20-12-4)76-56-74-67(51-47-43-39-35-31-27-23-19-11-3)72-54-70(65)78-58-80(72)152-108(116)110(118,126-94-92(124-108)100(140)131(102(94)142)63-87(135)147-15-7)154-82(74)60-84(76)156-112(120)111(119,127-95-96(128-112)104(144)132(103(95)143)64-88(136)148-16-8)155-83(75)59-81(73)153-109(117)107(115,123-91-93(125-109)101(141)130(99(91)139)62-86(134)146-14-6)151-79(71)57-77(69)149-105(113)106(114,150-78)122-90-89(121-105)97(137)129(98(90)138)61-85(133)145-13-5/h53-60,65-68H,9-52,61-64H2,1-8H3
InChIKeyIWVUNJHSCVBIOQ-UHFFFAOYSA-N
XLogP21.75
TPSA427.44 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds52
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002313.97
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate 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 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate?
The IUPAC name of ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate (CID 102487927) is ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate?
The canonical SMILES for ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate is CCCCCCCCCCCC1c2cc3c4cc2OC2(Cl)N=C5C(=O)N(CC(=O)OCC)C(=O)C5=NC2(Cl)Oc2cc5c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1OC1(Cl)N=C6C(=O)N(CC(=O)OCC)C(=O)C6=NC1(Cl)O5)OC1(Cl)N=C5C(=O)N(CC(=O)OCC)C(=O)C5=NC1(Cl)Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)OC1(Cl)N=C2C(=O)N(CC(=O)OCC)C(=O)C2=NC1(Cl)O4.
What is the InChIKey of ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate?
The InChIKey is IWVUNJHSCVBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H132Cl8N12O24/c1-9-17-21-25-29-33-37-41-45-49-65-69-53-71-66(50-46-42-38-34-30-26-22-18-10-2)73-55-75-68(52-48-44-40-36-32-28-24-20-12-4)76-56-74-67(51-47-43-39-35-31-27-23-19-11-3)72-54-70(65)78-58-80(72)152-108(116)110(118,126-94-92(124-108)100(140)131(102(94)142)63-87(135)147-15-7)154-82(74)60-84(76)156-112(120)111(119,127-95-96(128-112)104(144)132(103(95)143)64-88(136)148-16-8)155-83(75)59-81(73)153-109(117)107(115,123-91-93(125-109)101(141)130(99(91)139)62-86(134)146-14-6)151-79(71)57-77(69)149-105(113)106(114,150-78)122-90-89(121-105)97(137)129(98(90)138)61-85(133)145-13-5/h53-60,65-68H,9-52,61-64H2,1-8H3.
What are the key properties of ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate?
ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate has a molecular weight of 2313.97 g/mol, XLogP of 21.75, 52 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,11,17,25,31,39,45,53-octachloro-21,35,49-tris(2-ethoxy-2-oxoethyl)-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),4,9,13,15(66),18,23,27,29(62),32,37,41(60),42,46,51,55,58,63,67,70(72)-icosaen-7-yl]acetate is sourced from PubChem (CID 102487927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).