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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
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Found 8 results

Search term: C40H46O21 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8685209

13 of 13 defined stereocentres - 13/13 defined
InChI=1/C40H46O21/c1-19(41)53-25-18-52-39(33(28(25)54-20(2)42)61-40-34(56-22(4)44)30(55-21(3)43)29(49-5)32(60-40)37(47)50-6)57-26-17-51-38(48)31(59-36(46)24-15-11-8-12-16-24)27(26)58-35(45)23-13-9-7-10-14-23/h7-16,25-34,38-40,48H,17-18H2,1-6H3/t25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,38-,39+,40-/m1/s1
C40H46O21862.78062100
8828551

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H46O21/c1-20(41)53-17-30-34(49)36(56-22(3)43)37(57-23(4)44)39(58-30)61-40(19-55-21(2)42)38(59-33(48)14-10-25-8-12-27(46)29(16-25)52-6)35(50)31(60-40)18-54-32(47)13-9-24-7-11-26(45)28(15-24)51-5/h7-16,30-31,34-39,45-46,49-50H,17-19H2,1-6H3/b13-9+,14-10+/t30-,31-,34-,35-,36+,37-,38+,39-,40+/m1/s1
C40H46O21862.78062100
8899617

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H46O21/c1-20(41)53-18-31-36(56-22(3)43)35(50)37(57-23(4)44)39(58-31)61-40(19-55-21(2)42)38(59-33(48)14-10-25-8-12-27(46)29(16-25)52-6)34(49)30(60-40)17-54-32(47)13-9-24-7-11-26(45)28(15-24)51-5/h7-16,30-31,34-39,45-46,49-50H,17-19H2,1-6H3/b13-9+,14-10+/t30-,31-,34-,35+,36-,37-,38+,39+,40+/m1/s1
C40H46O21862.78062100
8923495

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H46O21/c1-20(41)53-18-31-36(56-22(3)43)35(50)37(57-23(4)44)39(58-31)61-40(19-55-21(2)42)38(59-33(48)14-10-25-8-12-27(46)29(16-25)52-6)34(49)30(60-40)17-54-32(47)13-9-24-7-11-26(45)28(15-24)51-5/h7-16,30-31,34-39,45-46,49-50H,17-19H2,1-6H3/b13-9+,14-10+/t30-,31-,34-,35+,36-,37-,38+,39-,40+/m1/s1
C40H46O21862.7806399999992100
8947213

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C40H46O21/c1-16-29-25(38(48)52-16)13-24-11-10-12-26(49-9)30(24)33(29)61-40-37(58-23(8)47)35(56-21(6)45)32(54-19(4)43)28(60-40)15-51-39-36(57-22(7)46)34(55-20(5)44)31(53-18(3)42)27(59-39)14-50-17(2)41/h10-13,16,27-28,31-32,34-37,39-40H,14-15H2,1-9H3/t16-,27+,28+,31+,32+,34-,35-,36+,37+,39+,40-/m0/s1
C40H46O21862.78062100
8994717

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H46O21/c1-20(41)53-18-31-36(56-22(3)43)37(57-23(4)44)35(50)39(58-31)61-40(19-55-21(2)42)38(59-33(48)14-10-25-8-12-27(46)29(16-25)52-6)34(49)30(60-40)17-54-32(47)13-9-24-7-11-26(45)28(15-24)51-5/h7-16,30-31,34-39,45-46,49-50H,17-19H2,1-6H3/b13-9+,14-10+/t30-,31-,34-,35-,36-,37-,38+,39-,40+/m1/s1
C40H46O21862.78062100
9248091

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C40H46O21/c1-17-31-32(35(56-22(6)45)33(17)60-30(48)13-11-25-10-12-27(53-19(3)42)28(14-25)54-20(4)43)26(38(49)50-9)15-52-39(31)61-40-37(58-24(8)47)36(57-23(7)46)34(55-21(5)44)29(59-40)16-51-18(2)41/h10-15,17,29,31-37,39-40H,16H2,1-9H3/b13-11+/t17-,29+,31+,32+,33+,34+,35-,36-,37+,39-,40-/m0/s1
C40H46O21862.78062100
9290702

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C40H46O21/c1-17-31-32(35(33(17)55-21(5)44)60-30(48)13-11-25-10-12-27(53-19(3)42)28(14-25)54-20(4)43)26(38(49)50-9)15-52-39(31)61-40-37(58-24(8)47)36(57-23(7)46)34(56-22(6)45)29(59-40)16-51-18(2)41/h10-15,17,29,31-37,39-40H,16H2,1-9H3/b13-11+/t17-,29+,31+,32+,33+,34+,35-,36-,37+,39-,40-/m0/s1
C40H46O21862.78062100

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