8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate

C208H379Cl3N14O61 — CID 158724540

IUPAC8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate
SMILESCC(=O)CCCCCCCCC(=O)CCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCNC(=O)OCC(Cl)(Cl)Cl.CCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O)COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O.CCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O)COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O
InChIInChI=1S/C75H133Cl3N6O17.C67H124N4O22.C66H122N4O22/c1-63(85)39-25-11-2-3-12-26-40-64(86)41-27-13-4-5-14-28-42-65(87)48-56-98-59-74(84-70(92)45-31-17-8-24-38-55-83-73(97)101-62-75(76,77)78,60-99-57-49-68(90)81-53-36-20-6-15-29-43-66(88)79-51-34-22-9-18-32-46-71(93)94)61-100-58-50-69(91)82-54-37-21-7-16-30-44-67(89)80-52-35-23-10-19-33-47-72(95)96;1-3-33-80-40-44-84-47-43-83-39-32-71-63(76)25-15-9-6-12-18-31-70-66(79)28-38-91-58-67(2,56-89-36-26-64(77)68-29-16-10-4-7-13-21-61(74)23-19-34-81-41-45-85-48-50-87-52-54-92-59-72)57-90-37-27-65(78)69-30-17-11-5-8-14-22-62(75)24-20-35-82-42-46-86-49-51-88-53-55-93-60-73;1-2-32-79-39-43-83-46-42-82-38-31-70-63(75)24-14-8-5-11-17-30-69-66(78)27-37-90-57-60(55-88-35-25-64(76)67-28-15-9-3-6-12-20-61(73)22-18-33-80-40-44-84-47-49-86-51-53-91-58-71)56-89-36-26-65(77)68-29-16-10-4-7-13-21-62(74)23-19-34-81-41-45-85-48-50-87-52-54-92-59-72/h2-62H2,1H3,(H,79,88)(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,84,92)(H,93,94)(H,95,96);59-60H,3-58H2,1-2H3,(H,68,77)(H,69,78)(H,70,79)(H,71,76);58-60H,2-57H2,1H3,(H,67,76)(H,68,77)(H,69,78)(H,70,75)
InChIKeyIKIHDUIIHPRPOC-UHFFFAOYSA-N
MW4158.72 g/mol
LogP26.68
Rot. Bonds231

About 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate

8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate (PubChem CID 158724540) has the molecular formula C208H379Cl3N14O61 and a molecular weight of 4158.72 g/mol. Its IUPAC name is 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate.

Molecular Properties

Compound Name8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate
PubChem CID158724540
Molecular FormulaC208H379Cl3N14O61
Molecular Weight4158.72 g/mol
Exact Mass4154.61
IUPAC Name8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate
SMILESCC(=O)CCCCCCCCC(=O)CCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCNC(=O)OCC(Cl)(Cl)Cl.CCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O)COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O.CCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O)COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O
InChIInChI=1S/C75H133Cl3N6O17.C67H124N4O22.C66H122N4O22/c1-63(85)39-25-11-2-3-12-26-40-64(86)41-27-13-4-5-14-28-42-65(87)48-56-98-59-74(84-70(92)45-31-17-8-24-38-55-83-73(97)101-62-75(76,77)78,60-99-57-49-68(90)81-53-36-20-6-15-29-43-66(88)79-51-34-22-9-18-32-46-71(93)94)61-100-58-50-69(91)82-54-37-21-7-16-30-44-67(89)80-52-35-23-10-19-33-47-72(95)96;1-3-33-80-40-44-84-47-43-83-39-32-71-63(76)25-15-9-6-12-18-31-70-66(79)28-38-91-58-67(2,56-89-36-26-64(77)68-29-16-10-4-7-13-21-61(74)23-19-34-81-41-45-85-48-50-87-52-54-92-59-72)57-90-37-27-65(78)69-30-17-11-5-8-14-22-62(75)24-20-35-82-42-46-86-49-51-88-53-55-93-60-73;1-2-32-79-39-43-83-46-42-82-38-31-70-63(75)24-14-8-5-11-17-30-69-66(78)27-37-90-57-60(55-88-35-25-64(76)67-28-15-9-3-6-12-20-61(73)22-18-33-80-40-44-84-47-49-86-51-53-91-58-71)56-89-36-26-65(77)68-29-16-10-4-7-13-21-62(74)23-19-34-81-41-45-85-48-50-87-52-54-92-59-72/h2-62H2,1H3,(H,79,88)(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,84,92)(H,93,94)(H,95,96);59-60H,3-58H2,1-2H3,(H,68,77)(H,69,78)(H,70,79)(H,71,76);58-60H,2-57H2,1H3,(H,67,76)(H,68,77)(H,69,78)(H,70,75)
InChIKeyIKIHDUIIHPRPOC-UHFFFAOYSA-N
XLogP26.68
TPSA965.13 Ų
H-Bond Donors16
H-Bond Acceptors59
Rotatable Bonds231
Heavy Atoms286
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004158.72
LogP ≤ 526.68
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate?
The IUPAC name of 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate (CID 158724540) is 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate.
What is the SMILES notation for 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate?
The canonical SMILES for 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate is CC(=O)CCCCCCCCC(=O)CCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCNC(=O)OCC(Cl)(Cl)Cl.CCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O)COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O.CCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O)COCCC(=O)NCCCCCCCC(=O)CCCOCCOCCOCCOC=O.
What is the InChIKey of 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate?
The InChIKey is IKIHDUIIHPRPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H133Cl3N6O17.C67H124N4O22.C66H122N4O22/c1-63(85)39-25-11-2-3-12-26-40-64(86)41-27-13-4-5-14-28-42-65(87)48-56-98-59-74(84-70(92)45-31-17-8-24-38-55-83-73(97)101-62-75(76,77)78,60-99-57-49-68(90)81-53-36-20-6-15-29-43-66(88)79-51-34-22-9-18-32-46-71(93)94)61-100-58-50-69(91)82-54-37-21-7-16-30-44-67(89)80-52-35-23-10-19-33-47-72(95)96;1-3-33-80-40-44-84-47-43-83-39-32-71-63(76)25-15-9-6-12-18-31-70-66(79)28-38-91-58-67(2,56-89-36-26-64(77)68-29-16-10-4-7-13-21-61(74)23-19-34-81-41-45-85-48-50-87-52-54-92-59-72)57-90-37-27-65(78)69-30-17-11-5-8-14-22-62(75)24-20-35-82-42-46-86-49-51-88-53-55-93-60-73;1-2-32-79-39-43-83-46-42-82-38-31-70-63(75)24-14-8-5-11-17-30-69-66(78)27-37-90-57-60(55-88-35-25-64(76)67-28-15-9-3-6-12-20-61(73)22-18-33-80-40-44-84-47-49-86-51-53-91-58-71)56-89-36-26-65(77)68-29-16-10-4-7-13-21-62(74)23-19-34-81-41-45-85-48-50-87-52-54-92-59-72/h2-62H2,1H3,(H,79,88)(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,84,92)(H,93,94)(H,95,96);59-60H,3-58H2,1-2H3,(H,68,77)(H,69,78)(H,70,79)(H,71,76);58-60H,2-57H2,1H3,(H,67,76)(H,68,77)(H,69,78)(H,70,75).
What are the key properties of 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate?
8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate has a molecular weight of 4158.72 g/mol, XLogP of 26.68, 231 rotatable bonds, 16 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[3-[2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]-3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate;2-[2-[2-[11-[3-[2-[[3-[[11-[2-[2-(2-formyloxyethoxy)ethoxy]ethoxy]-8-oxoundecyl]amino]-3-oxopropoxy]methyl]-3-[3-oxo-3-[[8-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]octyl]amino]propoxy]propoxy]propanoylamino]-4-oxoundecoxy]ethoxy]ethoxy]ethyl formate is sourced from PubChem (CID 158724540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).