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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 6 results

Search term: C53H82O20 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8805261

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C53H82O20/c1-26(2)38(71-50-47(70-33(9)59)45(69-32(8)58)42(72-50)25-64-49-46(62-14)44(68-31(7)57)41(61-13)24-63-49)16-15-27(3)36-22-39(66-29(5)55)48-52(36,12)20-18-43-51(11)19-17-35(65-28(4)54)21-37(51)40(67-30(6)56)23-53(43,48)73-34(10)60/h26-27,35-50H,15-25H2,1-14H3/t27-,35+,36-,37-,38+,39-,40+,41-,42+,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53+/m1/s1
C53H82O201039.20622100
8805262

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C53H82O20/c1-26(2)38(70-50-47(45(69-33(9)59)42(71-50)24-63-28(4)54)72-49-46(62-14)44(61-13)41(25-64-49)68-32(8)58)16-15-27(3)36-22-39(66-30(6)56)48-52(36,12)20-18-43-51(11)19-17-35(65-29(5)55)21-37(51)40(67-31(7)57)23-53(43,48)73-34(10)60/h26-27,35-50H,15-25H2,1-14H3/t27-,35+,36-,37-,38+,39-,40+,41-,42+,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53+/m1/s1
C53H82O201039.20622100
10142763

Double-bond stereo

16 of 23 defined stereocentres - 16/23 defined
InChI=1/C53H82O20/c1-13-24(3)42(62)72-40-41(73-43(63)25(4)14-2)53(23-54)27(21-48(40,5)6)26-15-16-29-49(7)19-18-31(51(9,47(65)67-12)30(49)17-20-50(29,8)52(26,10)38(60)39(53)61)69-46-35(59)36(34(58)37(71-46)44(64)66-11)70-45-33(57)32(56)28(55)22-68-45/h13,15,25,27-41,45-46,54-61H,14,16-23H2,1-12H3/b24-13-/t25?,27-,28+,29?,30?,31-,32+,33+,34-,35+,36-,37-,38?,39?,40-,41?,45-,46+,49+,50+,51-,52?,53-/m0/s1
C53H82O201039.20622200
10286564

26 of 27 defined stereocentres - 26/27 defined
InChI=1/C53H82O20/c1-22(21-66-48-42(62)41(61)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-44(64)40(60)37(57)25(4)68-50)45(65)46(34(20-55)71-51)72-49-43(63)39(59)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-,53-/m0/s1
C53H82O201039.20621101
71044172

24 of 25 defined stereocentres - 24/25 defined
InChI=1/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)/t24-,26-,28-,29+,30+,31-,32+,33?,35-,36-,37+,38-,39-,40+,41-,42+,43+,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
C53H82O201039.20621200
113385434

26 of 27 defined stereocentres - 26/27 defined
InChI=1/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1
C53H82O201039.20621100

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