[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate

C188H221N3O51S3 — CID 159455247

IUPAC[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.C=CC(=O)OCCC(=O)OCOc1ccc(C(OO)C2CCC(Oc3ccc(C(OO)C4CCC(COOc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.C=O.C=O.C=O
InChIInChI=1S/C68H83NO18S.C62H73NO14S.C55H59NO16S.3CH2O/c1-5-60(70)80-39-33-62(72)78-37-13-9-7-11-35-76-51-23-19-48(20-24-51)65(85-74)49-21-25-53(26-22-49)83-57-32-31-55(67-64(57)69-68(88-67)59-43-56-46(4)41-45(3)42-58(56)84-59)66(86-75)50-17-15-47(16-18-50)44-82-87-54-29-27-52(28-30-54)77-36-12-8-10-14-38-79-63(73)34-40-81-61(71)6-2;1-5-56(64)70-35-13-9-7-11-33-68-46-23-27-49(28-24-46)74-62(66)45-19-21-48(22-20-45)73-53-32-31-51(60-58(53)63-61(78-60)55-39-52-42(4)37-41(3)38-54(52)75-55)59(76-67)44-17-15-43(16-18-44)40-72-77-50-29-25-47(26-30-50)69-34-12-8-10-14-36-71-57(65)6-2;1-5-48(57)62-26-25-50(59)66-32-64-39-15-11-36(12-16-39)52(70-60)37-13-17-41(18-14-37)68-45-24-23-43(54-51(45)56-55(73-54)47-29-44-34(4)27-33(3)28-46(44)69-47)53(71-61)38-9-7-35(8-10-38)30-67-72-42-21-19-40(20-22-42)63-31-65-49(58)6-2;3*1-2/h5-6,19-20,23-24,27-32,41-43,47,49-50,53,65-66,74-75H,1-2,7-18,21-22,25-26,33-40,44H2,3-4H3;5-6,23-32,37-39,43-45,48,59,67H,1-2,7-22,33-36,40H2,3-4H3;5-6,11-12,15-16,19-24,27-29,35,37-38,41,52-53,60-61H,1-2,7-10,13-14,17-18,25-26,30-32H2,3-4H3;3*1H2
InChIKeyLTWPVOAIWBWRAP-UHFFFAOYSA-N
MW3435.01 g/mol
LogP40.95
Rot. Bonds91

About [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate

[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate (PubChem CID 159455247) has the molecular formula C188H221N3O51S3 and a molecular weight of 3435.01 g/mol. Its IUPAC name is [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate
PubChem CID159455247
Molecular FormulaC188H221N3O51S3
Molecular Weight3435.01 g/mol
Exact Mass3432.40
IUPAC Name[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.C=CC(=O)OCCC(=O)OCOc1ccc(C(OO)C2CCC(Oc3ccc(C(OO)C4CCC(COOc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.C=O.C=O.C=O
InChIInChI=1S/C68H83NO18S.C62H73NO14S.C55H59NO16S.3CH2O/c1-5-60(70)80-39-33-62(72)78-37-13-9-7-11-35-76-51-23-19-48(20-24-51)65(85-74)49-21-25-53(26-22-49)83-57-32-31-55(67-64(57)69-68(88-67)59-43-56-46(4)41-45(3)42-58(56)84-59)66(86-75)50-17-15-47(16-18-50)44-82-87-54-29-27-52(28-30-54)77-36-12-8-10-14-38-79-63(73)34-40-81-61(71)6-2;1-5-56(64)70-35-13-9-7-11-33-68-46-23-27-49(28-24-46)74-62(66)45-19-21-48(22-20-45)73-53-32-31-51(60-58(53)63-61(78-60)55-39-52-42(4)37-41(3)38-54(52)75-55)59(76-67)44-17-15-43(16-18-44)40-72-77-50-29-25-47(26-30-50)69-34-12-8-10-14-36-71-57(65)6-2;1-5-48(57)62-26-25-50(59)66-32-64-39-15-11-36(12-16-39)52(70-60)37-13-17-41(18-14-37)68-45-24-23-43(54-51(45)56-55(73-54)47-29-44-34(4)27-33(3)28-46(44)69-47)53(71-61)38-9-7-35(8-10-38)30-67-72-42-21-19-40(20-22-42)63-31-65-49(58)6-2;3*1-2/h5-6,19-20,23-24,27-32,41-43,47,49-50,53,65-66,74-75H,1-2,7-18,21-22,25-26,33-40,44H2,3-4H3;5-6,23-32,37-39,43-45,48,59,67H,1-2,7-22,33-36,40H2,3-4H3;5-6,11-12,15-16,19-24,27-29,35,37-38,41,52-53,60-61H,1-2,7-10,13-14,17-18,25-26,30-32H2,3-4H3;3*1H2
InChIKeyLTWPVOAIWBWRAP-UHFFFAOYSA-N
XLogP40.95
TPSA678.05 Ų
H-Bond Donors5
H-Bond Acceptors57
Rotatable Bonds91
Heavy Atoms245
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003435.01
LogP ≤ 540.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate (CID 159455247) is [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate is C=CC(=O)OCCC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.C=CC(=O)OCCC(=O)OCOc1ccc(C(OO)C2CCC(Oc3ccc(C(OO)C4CCC(COOc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(OO)c3ccc(OC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.C=O.C=O.C=O.
What is the InChIKey of [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate?
The InChIKey is LTWPVOAIWBWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H83NO18S.C62H73NO14S.C55H59NO16S.3CH2O/c1-5-60(70)80-39-33-62(72)78-37-13-9-7-11-35-76-51-23-19-48(20-24-51)65(85-74)49-21-25-53(26-22-49)83-57-32-31-55(67-64(57)69-68(88-67)59-43-56-46(4)41-45(3)42-58(56)84-59)66(86-75)50-17-15-47(16-18-50)44-82-87-54-29-27-52(28-30-54)77-36-12-8-10-14-38-79-63(73)34-40-81-61(71)6-2;1-5-56(64)70-35-13-9-7-11-33-68-46-23-27-49(28-24-46)74-62(66)45-19-21-48(22-20-45)73-53-32-31-51(60-58(53)63-61(78-60)55-39-52-42(4)37-41(3)38-54(52)75-55)59(76-67)44-17-15-43(16-18-44)40-72-77-50-29-25-47(26-30-50)69-34-12-8-10-14-36-71-57(65)6-2;1-5-48(57)62-26-25-50(59)66-32-64-39-15-11-36(12-16-39)52(70-60)37-13-17-41(18-14-37)68-45-24-23-43(54-51(45)56-55(73-54)47-29-44-34(4)27-33(3)28-46(44)69-47)53(71-61)38-9-7-35(8-10-38)30-67-72-42-21-19-40(20-22-42)63-31-65-49(58)6-2;3*1-2/h5-6,19-20,23-24,27-32,41-43,47,49-50,53,65-66,74-75H,1-2,7-18,21-22,25-26,33-40,44H2,3-4H3;5-6,23-32,37-39,43-45,48,59,67H,1-2,7-22,33-36,40H2,3-4H3;5-6,11-12,15-16,19-24,27-29,35,37-38,41,52-53,60-61H,1-2,7-10,13-14,17-18,25-26,30-32H2,3-4H3;3*1H2.
What are the key properties of [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate?
[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate has a molecular weight of 3435.01 g/mol, XLogP of 40.95, 91 rotatable bonds, 5 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 159455247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).