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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 40 results

Search term: C42H68O15 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
72975910

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.9803131300
390485

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.9803111200
79742251

Double-bond stereo

0 of 21 defined stereocentres - 0/21 defined
InChI=1/C42H68O15/c1-20(16-43)6-7-23(46)21(2)22-10-12-39(4)26-8-9-27-40(5,37(52)53)28(11-13-41(27)19-42(26,41)15-14-38(22,39)3)56-36-34(32(50)30(48)25(18-45)55-36)57-35-33(51)31(49)29(47)24(17-44)54-35/h6,21-36,43-51H,7-19H2,1-5H3,(H,52,53)/b20-6+
C42H68O15812.98035500
165529

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H68O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-26(46)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,36(52)53)16-27(37)56-35-33(31(50)29(48)23(18-44)55-35)57-34-32(51)30(49)28(47)22(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23-,24?,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41-,42-/m1/s1
C42H68O15812.98034400
8231778

21 of 21 defined stereocentres - 21/21 defined
InChI=1/C42H68O15/c1-37(2)16-20-19-8-9-23-39(4)12-11-24(40(5,18-44)22(39)10-13-42(23,7)41(19,6)15-14-38(20,3)33(51)32(37)50)55-36-31(28(48)27(47)30(56-36)34(52)53)57-35-29(49)26(46)25(45)21(17-43)54-35/h8,20-33,35-36,43-51H,9-18H2,1-7H3,(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
C42H68O15812.98033200
8254650

20 of 21 defined stereocentres - 20/21 defined
InChI=1/C42H68O15/c1-20-9-14-42(36(52)57-35-32(51)30(49)28(47)23(56-35)18-54-34-31(50)29(48)27(46)22(17-43)55-34)16-15-39(4)21(33(42)41(20,6)53)7-8-25-37(2)12-11-26(45)38(3,19-44)24(37)10-13-40(25,39)5/h7,20,22-35,43-51,53H,8-19H2,1-6H3/t20-,22-,23-,24?,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,37+,38+,39-,40-,41-,42+/m1/s1
C42H68O15812.98032100
8435300

17 of 20 defined stereocentres - 17/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(30(50)28(48)24(18-44)55-35)56-34-31(51)29(49)27(47)23(17-43)54-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(52)39(4,19-45)25(38)9-10-41(26,40)6/h7,21-35,43-52H,8-19H2,1-6H3/t21?,22-,23-,24-,25?,26?,27-,28-,29+,30+,31-,32-,33+,34+,35+,38+,39+,40-,41-,42+/m1/s1
C42H68O15812.98032100
8593386

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.98032100
8615840

18 of 21 defined stereocentres - 18/21 defined
InChI=1/C42H68O15/c1-37(18-44)15-21-20-7-8-24-39(3)11-10-26(40(4,19-45)23(39)9-12-42(24,6)41(20,5)14-13-38(21,2)25(46)16-37)55-36-33(30(50)29(49)32(56-36)34(52)53)57-35-31(51)28(48)27(47)22(17-43)54-35/h7,21-33,35-36,43-51H,8-19H2,1-6H3,(H,52,53)/t21?,22-,23?,24?,25-,26+,27-,28+,29+,30+,31-,32+,33-,35+,36-,37-,38-,39+,40-,41-,42-/m1/s1
C42H68O15812.98032100
8732750

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(51)30(49)28(47)24(56-35)18-54-34-31(50)29(48)27(46)23(17-43)55-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(45)33(52)39(4,19-44)25(38)9-10-41(26,40)6/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.98032100
8852203

20 of 21 defined stereocentres - 20/21 defined
InChI=1/C42H68O15/c1-37(18-44)15-21-20-7-8-24-39(3)11-10-26(40(4,19-45)23(39)9-12-42(24,6)41(20,5)14-13-38(21,2)25(46)16-37)55-36-33(30(50)29(49)32(56-36)34(52)53)57-35-31(51)28(48)27(47)22(17-43)54-35/h7,21-33,35-36,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22+,23?,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,37+,38+,39-,40+,41+,42+/m0/s1
C42H68O15812.98032100
8875942

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)32(28(48)24(18-44)55-35)56-34-30(50)29(49)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25?,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.98032100
8899441

20 of 21 defined stereocentres - 20/21 defined
InChI=1/C42H68O15/c1-36(2)22-10-14-41(35(51)57-36)25-8-7-24-37(3)12-11-26(38(4,19-45)23(37)9-13-39(24,5)40(25,6)15-16-42(22,41)52)55-34-32(30(49)28(47)21(18-44)54-34)56-33-31(50)29(48)27(46)20(17-43)53-33/h20-34,43-50,52H,7-19H2,1-6H3/t20-,21-,22-,23?,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,37+,38-,39-,40-,41-,42-/m1/s1
C42H68O15812.98032100
8994500

19 of 21 defined stereocentres - 19/21 defined
InChI=1/C42H68O15/c1-18-26(47)28(49)30(51)34(54-18)57-36(53)42-12-11-37(2,3)13-20(42)19-9-10-24-39(6)14-22(45)33(56-35-31(52)29(50)27(48)23(17-43)55-35)38(4,5)32(39)21(44)15-41(24,8)40(19,7)16-25(42)46/h9,18,20-35,43-52H,10-17H2,1-8H3/t18-,20?,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32?,33-,34+,35-,39+,40+,41+,42+/m0/s1
C42H68O15812.98032100
9106071

21 of 22 defined stereocentres - 21/22 defined
InChI=1/C42H68O15/c1-19(21-13-26(47)40(6,18-45)57-21)28-20(46)14-39(5)25-8-7-24-37(2,3)27(9-10-41(24)17-42(25,41)12-11-38(28,39)4)55-36-34(32(51)30(49)23(16-44)54-36)56-35-33(52)31(50)29(48)22(15-43)53-35/h19,21-36,43-45,47-52H,7-18H2,1-6H3/t19-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,38-,39+,40?,41-,42+/m1/s1
C42H68O15812.98032100
9738860

20 of 20 defined stereocentres - 20/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)32(28(48)24(18-44)55-35)56-34-30(50)29(49)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.98032100
10282530

21 of 21 defined stereocentres - 21/21 defined
InChI=1/C42H68O15/c1-18-26(47)28(49)30(51)34(54-18)57-36(53)42-12-11-37(2,3)13-20(42)19-9-10-24-39(6)14-22(45)33(56-35-31(52)29(50)27(48)23(17-43)55-35)38(4,5)32(39)21(44)15-41(24,8)40(19,7)16-25(42)46/h9,18,20-35,43-52H,10-17H2,1-8H3/t18-,20-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34-,35-,39+,40+,41+,42+/m0/s1
C42H68O15812.98032200
3681116

0 of 20 defined stereocentres - 0/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)
C42H68O15812.9803199999982100
4885285

19 of 20 defined stereocentres - 19/20 defined
InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39?,40+,41+,42-/m0/s1
C42H68O15812.98032200
8163564

20 of 21 defined stereocentres - 20/21 defined
InChI=1/C42H68O15/c1-20-21(18-54-35-33(50)31(48)29(46)23(16-43)55-35)8-13-42(37(52)53)15-14-40(4)22(28(20)42)6-7-26-38(2)11-10-27(39(3,19-45)25(38)9-12-41(26,40)5)57-36-34(51)32(49)30(47)24(17-44)56-36/h6,20-21,23-36,43-51H,7-19H2,1-5H3,(H,52,53)/t20-,21-,23+,24+,25?,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,38-,39-,40+,41+,42-/m0/s1
C42H68O15812.98032100
12

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