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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 53 results

Search term: C42H70O12 (Found by molecular formula)
123
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9674001

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
C42H70O12766.998302900
9724779

Double-bond stereo

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
C42H70O12766.998282700
35293864

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1
C42H70O12766.998232200
58801469

Double-bond stereo

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1
C42H70O12766.998171600
30773375

Double-bond stereo

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1
C42H70O12766.998151400
8503287

Double-bond stereo

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C42H70O12/c1-25-14-17-39(44)54-41(29(5)40(45)26(2)15-16-32-20-33(46-6)19-27(3)52-32)28(4)35(47-7)23-38(50-10)42(24-51-42)37(49-9)22-31-13-11-12-30(53-31)21-36(48-8)34(43)18-25/h11-12,14,17-18,26-38,40-41,43,45H,13,15-16,19-24H2,1-10H3/b17-14+,25-18+/t26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-/m0/s1
C42H70O12766.9989823
57620728

Double-bond stereo

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
C42H70O12766.9988500
58802332

Double-bond stereo

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
C42H70O12766.9986700
2340558

18 of 21 defined stereocentres - 18/21 defined
InChI=1/C42H70O12/c1-20(2)21-11-13-39(5)15-16-41(7)22(28(21)39)9-10-27-40(6)17-23(45)35(38(3,4)26(40)12-14-42(27,41)8)54-37-34(32(49)30(47)25(19-44)52-37)53-36-33(50)31(48)29(46)24(18-43)51-36/h21-37,43-50H,1,9-19H2,2-8H3/t21-,22+,23?,24+,25+,26-,27?,28+,29+,30+,31-,32-,33+,34+,35?,36-,37-,39+,40-,41+,42+/m0/s1
C42H70O12766.9979999999986500
398898

19 of 19 defined stereocentres - 19/19 defined
InChI=1/C42H70O12/c1-37(2)26-10-13-42(7)27(9-8-22-23-18-38(3,21-45)14-15-39(23,4)16-17-41(22,42)6)40(26,5)12-11-28(37)53-36-34(32(49)30(47)25(20-44)52-36)54-35-33(50)31(48)29(46)24(19-43)51-35/h8,23-36,43-50H,9-21H2,1-7H3/t23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,38-,39+,40-,41+,42+/m0/s1
C42H70O12766.9985500
29814139

Double-bond stereo

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/t22-,23+,24+,25-,26+,27?,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1
C42H70O12766.9984200
95638426

0 of 21 defined stereocentres - 0/21 defined
InChI=1/C42H70O12/c1-20(2)21-11-13-39(5)15-16-41(7)22(28(21)39)9-10-27-40(6)17-23(45)35(38(3,4)26(40)12-14-42(27,41)8)54-37-34(32(49)30(47)25(19-44)52-37)53-36-33(50)31(48)29(46)24(18-43)51-36/h21-37,43-50H,1,9-19H2,2-8H3
C42H70O12766.9984400
101935909

Double-bond stereo

18 of 19 defined stereocentres - 18/19 defined
InChI=1/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27?,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
C42H70O12766.9984400
68905879

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m1/s1
C42H70O12766.9983200
84393782

Double-bond stereo

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42+/m0/s1
C42H70O12766.9983300
2959084

0 of 17 defined stereocentres - 0/17 defined
InChI=1/C42H70O12/c1-35(2)28(53-34-23(17-40(21-45,22-46)14-15-43)30(49)31(50)26(19-44)52-34)9-11-42-20-41(42)13-12-37(5)33(39(7)10-8-29(54-39)36(3,4)51)25(48)18-38(37,6)27(41)16-24(47)32(35)42/h15,23-34,44-51H,8-14,16-22H2,1-7H3
C42H70O12766.9979999999982100
4943676

Double-bond stereo

16 of 21 defined stereocentres - 16/21 defined
InChI=1/C42H70O12/c1-9-40(6)29(45)14-16-42(8)24-17-26(44)30-23(21(4)12-10-11-20(2)3)13-15-41(30,7)25(24)18-27(37(40)42)52-39-36(34(49)32(47)28(19-43)53-39)54-38-35(50)33(48)31(46)22(5)51-38/h11-12,22-39,43-50H,9-10,13-19H2,1-8H3/b21-12-/t22-,23+,24?,25?,26-,27+,28+,29?,30+,31-,32+,33+,34-,35+,36+,37?,38-,39+,40?,41+,42+/m0/s1
C42H70O12766.9982200
4952794

Double-bond stereo

14 of 20 defined stereocentres - 14/20 defined
InChI=1/C42H70O12/c1-20(2)10-9-11-21(3)23-12-14-42(8)30-22(4)16-28-40(5,6)29(13-15-41(28,7)24(30)17-25(45)31(23)42)53-39-37(35(49)33(47)27(19-44)52-39)54-38-36(50)34(48)32(46)26(18-43)51-38/h10-11,22-39,43-50H,9,12-19H2,1-8H3/b21-11+/t22?,23-,24?,25+,26-,27-,28?,29?,30?,31?,32-,33-,34+,35+,36-,37-,38+,39+,41-,42-/m1/s1
C42H70O12766.9982200
8051155

Double-bond stereo

17 of 20 defined stereocentres - 17/20 defined
InChI=1/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(43)17-27-40(7)15-14-28(44)39(5,6)36(40)25(18-42(27,41)9)53-38-35(50)33(48)31(46)26(54-38)19-51-37-34(49)32(47)30(45)22(4)52-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24+,25+,26+,27?,28?,29?,30-,31+,32+,33-,34+,35+,36-,37+,38+,40+,41+,42+/m0/s1
C42H70O12766.9982100
123

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