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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 49 results

Search term: C42H64O15 (Found by molecular formula)
123
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8615825

21 of 21 defined stereocentres - 21/21 defined
InChI=1/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1
C42H64O15808.9486202240
10237010

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
C42H64O15808.94867700
16737610

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C42H64O15/c1-24(2)12-37(47)55-34-21-31-18-28(44)19-38(48)54-33(25(3)43)20-30-15-27(17-36(46)52-9)22-41(49,56-30)39(4,5)11-10-29-13-26(16-35(45)51-8)14-32(53-29)23-42(50,57-31)40(34,6)7/h10-11,16-17,24-25,28-34,43-44,49-50H,12-15,18-23H2,1-9H3/b11-10+,26-16+,27-17+/t25-,28-,29+,30+,31-,32+,33-,34+,41-,42+/m1/s1
C42H64O15808.94865500
114928697

17 of 19 defined stereocentres - 17/19 defined
InChI=1/C42H64O15/c1-37(2)22-10-13-42(7)23(9-8-19-20-16-38(3,36(52)53)17-24(44)39(20,4)14-15-41(19,42)6)40(22,5)12-11-25(37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)21(18-43)54-34/h8,20-23,25-32,34-35,43,45-49H,9-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,21+,22?,23?,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39+,40-,41+,42+/m0/s1
C42H64O15808.94864400
114928704

17 of 19 defined stereocentres - 17/19 defined
InChI=1/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h18-19,21-31,34-35,43-47H,8-17H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t19-,21?,22?,23+,24+,25+,26+,27+,28-,29+,30+,31-,34+,35-,38-,39+,40+,41-,42-/m1/s1
C42H64O15808.94864400
64273

0 of 21 defined stereocentres - 0/21 defined
InChI=1/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3
C42H64O15808.948642200
9978155

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O15/c1-20-37(44)29(46-6)14-34(51-20)56-39-22(3)53-35(16-31(39)48-8)57-38-21(2)52-33(15-30(38)47-7)54-28-13-24-10-11-25-26(41(24,4)17-27(28)43)12-9-23-18-49-42(5)36(23)32(19-50-42)55-40(25)45/h10,18,20-22,25-39,43-44H,9,11-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,41+,42+/m1/s1
C42H64O15808.94864300
10167046

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O15/c1-37(2)14-15-42(36(52)57-34-27(48)24(45)23(44)18(17-43)53-34)13-9-20-40(6)11-8-19-38(3,4)22(54-35-28(49)25(46)26(47)29(56-35)33(50)51)10-12-39(19,5)31(40)30-32(55-30)41(20,7)21(42)16-37/h9,18-19,21-32,34-35,43-49H,8,10-17H2,1-7H3,(H,50,51)/t18-,19+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,34+,35-,39+,40+,41-,42-/m1/s1
C42H64O15808.94864300
10237007

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
C42H64O15808.94863300
398896

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O15/c1-37(2)22-8-11-42(7)32(21(44)16-19-20-17-38(3,18-43)12-13-39(20,4)14-15-41(19,42)6)40(22,5)10-9-23(37)54-36-31(27(48)26(47)30(56-36)34(52)53)57-35-28(49)24(45)25(46)29(55-35)33(50)51/h16,20,22-32,35-36,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36-,38-,39+,40-,41+,42+/m0/s1
C42H64O15808.94863300
10252028

21 of 21 defined stereocentres - 21/21 defined
InChI=1/C42H64O15/c1-18(2)20-8-11-42(38(52)57-37-34(51)32(49)30(47)25(56-37)17-53-36-33(50)31(48)29(46)24(16-43)55-36)13-12-39(5)22(28(20)42)14-23-35-40(39,6)10-9-21(19(3)4)41(35,7)26(44)15-27(45)54-23/h20-26,28-37,43-44,46-51H,1,3,8-17H2,2,4-7H3/t20-,21-,22+,23+,24+,25+,26+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
C42H64O15808.94863302
24711676

21 of 21 defined stereocentres - 21/21 defined
InChI=1/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,35-,36-,38+,39-,40-,41+,42-/m0/s1
C42H64O15808.94863300
34991037

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O15/c1-37(2)23-8-11-42(7)32(21(44)16-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)55-35-31(27(47)25(45)22(18-43)54-35)57-34-29(49)26(46)28(48)30(56-34)33(50)51/h16,20,22-32,34-35,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,22+,23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,34-,35-,38+,39-,40-,41+,42+/m0/s1
C42H64O15808.94863400
58133054

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t20-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1
C42H64O15808.94863300
8756610

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,19,21-32,34-35,43,45-49H,8-18H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39-,40+,41+,42-/m0/s1
C42H64O15808.94862100
8756611

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H64O15/c1-20-37(44)29(46-6)14-34(51-20)56-39-22(3)53-35(16-31(39)48-8)57-38-21(2)52-33(15-30(38)47-7)54-28-13-24-10-11-25-26(41(24,4)17-27(28)43)12-9-23-18-49-42(5)36(23)32(19-50-42)55-40(25)45/h10,18,20-22,25-39,43-44H,9,11-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,41+,42+/m1/s1
C42H64O15808.94862100
8828304

19 of 21 defined stereocentres - 19/21 defined
InChI=1/C42H64O15/c1-19(2)20-9-14-42(37(52)53)16-15-40(5)21(26(20)42)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-31(49)32(30(48)33(57-36)34(50)51)56-35-29(47)28(46)27(45)22(17-43)54-35/h18,20-33,35-36,43,45-49H,1,7-17H2,2-6H3,(H,50,51)(H,52,53)/t20-,21+,22+,23?,24+,25-,26?,27+,28-,29+,30-,31+,32-,33-,35-,36+,38-,39-,40+,41+,42-/m0/s1
C42H64O15808.94862100
8875920

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O15/c1-37(2)23-8-11-42(7)32(21(43)16-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)56-35-30(49)26(45)25(44)22(55-35)18-54-34-29(48)27(46)28(47)31(57-34)33(50)51/h16,20,22-32,34-35,44-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,22-,23+,24+,25+,26+,27+,28+,29-,30-,31+,32-,34-,35+,38-,39+,40+,41-,42-/m1/s1
C42H64O15808.94862100
8923286

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H64O15/c1-37(2)23-8-11-42(7)32(21(43)16-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)56-35-30(49)26(45)25(44)22(55-35)18-54-34-29(48)27(46)28(47)31(57-34)33(50)51/h16,20,22-32,34-35,44-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,34-,35+,38-,39+,40+,41-,42-/m1/s1
C42H64O15808.94862100
9978154

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11-,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
C42H64O15808.94862100
123

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