2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride

C196H284Cl2N6O35Si3 — CID 158854493

IUPAC2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride
SMILESC.CC(C)(C)[Si](C)(C)Cl.CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OOC(C)N.CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CCCCCC(O)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CCO.Cc1ccc([N+](=O)[O-])cc1.Cl.[H]/N=C(\CC(=O)OCc1ccccc1)OOC(CCCCC)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.[H]/N=C(\CC(=O)OCc1ccccc1)OOC(CCCCC)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.[H][H].c1c[nH]cn1
InChIInChI=1S/C46H63NO8Si.C40H49NO8.C36H54O5Si.C30H40O5.C25H39NO6.C7H7NO2.C6H15ClSi.C3H4N2.C2H6O.CH4.ClH.H2/c1-7-8-11-22-37(53-54-43(47)29-44(48)51-30-33-17-12-9-13-18-33)24-25-38-39-26-35-21-16-23-41(50-32-45(49)52-31-34-19-14-10-15-20-34)40(35)27-36(39)28-42(38)55-56(5,6)46(2,3)4;1-2-3-6-17-32(48-49-38(41)24-39(43)46-25-28-12-7-4-8-13-28)19-20-33-34-21-30-16-11-18-37(35(30)22-31(34)23-36(33)42)45-27-40(44)47-26-29-14-9-5-10-15-29;1-7-8-10-17-29(37)19-20-30-31-21-27-16-13-18-33(39-25-35(38)40-24-26-14-11-9-12-15-26)32(27)22-28(31)23-34(30)41-42(5,6)36(2,3)4;1-2-3-5-12-24(31)14-15-25-26-16-22-11-8-13-29(27(22)17-23(26)18-28(25)32)34-20-30(33)35-19-21-9-6-4-7-10-21;1-3-4-5-8-19(32-31-16(2)26)10-11-20-21-12-17-7-6-9-24(30-15-25(28)29)22(17)13-18(21)14-23(20)27;1-6-2-4-7(5-3-6)8(9)10;1-6(2,3)8(4,5)7;1-2-5-3-4-1;1-2-3;;;/h9-10,12-21,23,36-39,42,47H,7-8,11,22,24-32H2,1-6H3;4-5,7-16,18,31-34,36,41-42H,2-3,6,17,19-27H2,1H3;9,11-16,18,28-31,34,37H,7-8,10,17,19-25H2,1-6H3;4,6-11,13,23-26,28,31-32H,2-3,5,12,14-20H2,1H3;6-7,9,16,18-21,23,27H,3-5,8,10-15,26H2,1-2H3,(H,28,29);2-5H,1H3;1-5H3;1-3H,(H,4,5);3H,2H2,1H3;1H4;2*1H/b47-43+;41-38+;;;;;;;;;;
InChIKeyZSIAQDAKIFCEOH-IOLOHUCWSA-N
MW3439.60 g/mol
LogP41.85
Rot. Bonds78

About 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride

2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride (PubChem CID 158854493) has the molecular formula C196H284Cl2N6O35Si3 and a molecular weight of 3439.60 g/mol. Its IUPAC name is 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Name2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride
PubChem CID158854493
Molecular FormulaC196H284Cl2N6O35Si3
Molecular Weight3439.60 g/mol
Exact Mass3435.93
IUPAC Name2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride
SMILESC.CC(C)(C)[Si](C)(C)Cl.CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OOC(C)N.CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CCCCCC(O)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CCO.Cc1ccc([N+](=O)[O-])cc1.Cl.[H]/N=C(\CC(=O)OCc1ccccc1)OOC(CCCCC)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.[H]/N=C(\CC(=O)OCc1ccccc1)OOC(CCCCC)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.[H][H].c1c[nH]cn1
InChIInChI=1S/C46H63NO8Si.C40H49NO8.C36H54O5Si.C30H40O5.C25H39NO6.C7H7NO2.C6H15ClSi.C3H4N2.C2H6O.CH4.ClH.H2/c1-7-8-11-22-37(53-54-43(47)29-44(48)51-30-33-17-12-9-13-18-33)24-25-38-39-26-35-21-16-23-41(50-32-45(49)52-31-34-19-14-10-15-20-34)40(35)27-36(39)28-42(38)55-56(5,6)46(2,3)4;1-2-3-6-17-32(48-49-38(41)24-39(43)46-25-28-12-7-4-8-13-28)19-20-33-34-21-30-16-11-18-37(35(30)22-31(34)23-36(33)42)45-27-40(44)47-26-29-14-9-5-10-15-29;1-7-8-10-17-29(37)19-20-30-31-21-27-16-13-18-33(39-25-35(38)40-24-26-14-11-9-12-15-26)32(27)22-28(31)23-34(30)41-42(5,6)36(2,3)4;1-2-3-5-12-24(31)14-15-25-26-16-22-11-8-13-29(27(22)17-23(26)18-28(25)32)34-20-30(33)35-19-21-9-6-4-7-10-21;1-3-4-5-8-19(32-31-16(2)26)10-11-20-21-12-17-7-6-9-24(30-15-25(28)29)22(17)13-18(21)14-23(20)27;1-6-2-4-7(5-3-6)8(9)10;1-6(2,3)8(4,5)7;1-2-5-3-4-1;1-2-3;;;/h9-10,12-21,23,36-39,42,47H,7-8,11,22,24-32H2,1-6H3;4-5,7-16,18,31-34,36,41-42H,2-3,6,17,19-27H2,1H3;9,11-16,18,28-31,34,37H,7-8,10,17,19-25H2,1-6H3;4,6-11,13,23-26,28,31-32H,2-3,5,12,14-20H2,1H3;6-7,9,16,18-21,23,27H,3-5,8,10-15,26H2,1-2H3,(H,28,29);2-5H,1H3;1-5H3;1-3H,(H,4,5);3H,2H2,1H3;1H4;2*1H/b47-43+;41-38+;;;;;;;;;;
InChIKeyZSIAQDAKIFCEOH-IOLOHUCWSA-N
XLogP41.85
TPSA582.01 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds78
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003439.60
LogP ≤ 541.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride with MolForge

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Related Compounds

benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate
CID 91437422
2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium
CID 159043202
2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 59733205
2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane
CID 157231065
2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetic acid;benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate;methane
CID 162109591
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 156625857
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 134170314
CID 160701818
CID 160701818
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]propanoate
CID 134383838
methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59733200
butyl 2-[[(1R,9aS)-1-[(3S)-3-(4-nitrophenoxy)carbonyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 174098238

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride?
The IUPAC name of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride (CID 158854493) is 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride.
What is the SMILES notation for 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride?
The canonical SMILES for 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride is C.CC(C)(C)[Si](C)(C)Cl.CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OOC(C)N.CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CCCCCC(O)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CCO.Cc1ccc([N+](=O)[O-])cc1.Cl.[H]/N=C(\CC(=O)OCc1ccccc1)OOC(CCCCC)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.[H]/N=C(\CC(=O)OCc1ccccc1)OOC(CCCCC)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.[H][H].c1c[nH]cn1.
What is the InChIKey of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride?
The InChIKey is ZSIAQDAKIFCEOH-IOLOHUCWSA-N. The full InChI is InChI=1S/C46H63NO8Si.C40H49NO8.C36H54O5Si.C30H40O5.C25H39NO6.C7H7NO2.C6H15ClSi.C3H4N2.C2H6O.CH4.ClH.H2/c1-7-8-11-22-37(53-54-43(47)29-44(48)51-30-33-17-12-9-13-18-33)24-25-38-39-26-35-21-16-23-41(50-32-45(49)52-31-34-19-14-10-15-20-34)40(35)27-36(39)28-42(38)55-56(5,6)46(2,3)4;1-2-3-6-17-32(48-49-38(41)24-39(43)46-25-28-12-7-4-8-13-28)19-20-33-34-21-30-16-11-18-37(35(30)22-31(34)23-36(33)42)45-27-40(44)47-26-29-14-9-5-10-15-29;1-7-8-10-17-29(37)19-20-30-31-21-27-16-13-18-33(39-25-35(38)40-24-26-14-11-9-12-15-26)32(27)22-28(31)23-34(30)41-42(5,6)36(2,3)4;1-2-3-5-12-24(31)14-15-25-26-16-22-11-8-13-29(27(22)17-23(26)18-28(25)32)34-20-30(33)35-19-21-9-6-4-7-10-21;1-3-4-5-8-19(32-31-16(2)26)10-11-20-21-12-17-7-6-9-24(30-15-25(28)29)22(17)13-18(21)14-23(20)27;1-6-2-4-7(5-3-6)8(9)10;1-6(2,3)8(4,5)7;1-2-5-3-4-1;1-2-3;;;/h9-10,12-21,23,36-39,42,47H,7-8,11,22,24-32H2,1-6H3;4-5,7-16,18,31-34,36,41-42H,2-3,6,17,19-27H2,1H3;9,11-16,18,28-31,34,37H,7-8,10,17,19-25H2,1-6H3;4,6-11,13,23-26,28,31-32H,2-3,5,12,14-20H2,1H3;6-7,9,16,18-21,23,27H,3-5,8,10-15,26H2,1-2H3,(H,28,29);2-5H,1H3;1-5H3;1-3H,(H,4,5);3H,2H2,1H3;1H4;2*1H/b47-43+;41-38+;;;;;;;;;;.
What are the key properties of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride?
2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride has a molecular weight of 3439.60 g/mol, XLogP of 41.85, 78 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride is sourced from PubChem (CID 158854493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).