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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 8 results

Search term: C45H70O18 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8685354

26 of 26 defined stereocentres - 26/26 defined
InChI=1/C45H70O18/c1-18(2)12-24-19(3)30-27(59-40(24)56)14-26-23-7-6-21-13-22(8-10-44(21,5)25(23)9-11-45(26,30)17-48)58-42-38(35(53)32(50)28(15-46)60-42)63-43-39(36(54)33(51)29(16-47)61-43)62-41-37(55)34(52)31(49)20(4)57-41/h6,12,17,19-20,22-43,46-47,49-56H,7-11,13-16H2,1-5H3/t19-,20+,22+,23-,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
C45H70O18899.02653200
22913957

Double-bond stereo

18 of 22 defined stereocentres - 18/22 defined
InChI=1/C45H70O18/c1-19(18-58-41-38(56)36(54)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-40(37(55)34(52)30(17-47)62-43)63-42-39(57)35(53)32(50)21(3)59-42/h7,19,21,23-26,29-30,32-43,46-47,50-57H,6,8-18H2,1-5H3/b31-20+/t19?,21-,23-,24?,25?,26?,29+,30+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1
C45H70O18899.02653100
76786813

Double-bond stereo

22 of 22 defined stereocentres - 22/22 defined
InChI=1/C45H70O18/c1-19(18-58-41-38(56)36(54)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-40(37(55)34(52)30(17-47)62-43)63-42-39(57)35(53)32(50)21(3)59-42/h7,19,21,23-26,29-30,32-43,46-47,50-57H,6,8-18H2,1-5H3/b31-20+/t19-,21+,23+,24-,25+,26+,29-,30-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
C45H70O18899.02652200
76793507

Double-bond stereo

22 of 22 defined stereocentres - 22/22 defined
InChI=1/C45H70O18/c1-19(18-58-41-37(55)35(53)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-39(57)36(54)40(30(17-47)62-43)63-42-38(56)34(52)32(50)21(3)59-42/h7,19,21,23-26,29-30,32-43,46-47,50-57H,6,8-18H2,1-5H3/b31-20+/t19-,21+,23+,24-,25+,26+,29-,30-,32+,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
C45H70O18899.02652200
8685353

26 of 26 defined stereocentres - 26/26 defined
InChI=1/C45H70O18/c1-18-8-13-45(56-17-18)19(2)28-26(63-45)15-25-23-7-6-21-14-22(9-11-43(21,4)24(23)10-12-44(25,28)5)58-41-38(34(52)33(51)36(60-41)39(54)55)62-42-37(32(50)30(48)27(16-46)59-42)61-40-35(53)31(49)29(47)20(3)57-40/h6,18-20,22-38,40-42,46-53H,7-17H2,1-5H3,(H,54,55)/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38-,40+,41-,42+,43+,44+,45-/m1/s1
C45H70O18899.02652100
4572803

6 of 24 defined stereocentres - 6/24 defined
InChI=1/C45H70O18/c1-18(2)12-20(47)13-19(3)23-6-7-24-22-15-27-26-14-21(8-10-45(26,5)25(22)9-11-44(23,24)4)58-42-39(35(53)34(52)37(61-42)40(55)56)63-43-38(33(51)30(48)28(16-46)59-43)62-41-36(54)32(50)31(49)29(60-41)17-57-27/h15,18-19,21,23-39,41-43,46,48-54H,6-14,16-17H2,1-5H3,(H,55,56)/t19-,21+,23-,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41?,42?,43?,44-,45-/m1/s1
C45H70O18899.02651100
20565036

Double-bond stereo

22 of 22 defined stereocentres - 22/22 defined
InChI=1/C45H70O18/c1-8-20(2)40(54)62-31-16-27-26(45(55)14-12-25(21(3)47)44(31,45)6)10-9-23-15-24(11-13-43(23,27)5)59-32-17-28(56-7)39(22(4)58-32)63-42-38(53)36(51)34(49)30(61-42)19-57-41-37(52)35(50)33(48)29(18-46)60-41/h8-9,22,24-39,41-42,46,48-53,55H,10-19H2,1-7H3/b20-8+/t22-,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,41-,42+,43+,44+,45+/m1/s1
C45H70O18899.02651100
115267414

27 of 27 defined stereocentres - 27/27 defined
InChI=1/C45H70O18/c1-19-7-12-45(54-18-19)20(2)28-24(61-45)15-27-41(28,5)10-9-26-42(6)11-8-23(16-43(42)13-14-44(26,27)63-62-43)57-40-37(60-39-34(52)32(50)30(48)22(4)56-39)35(53)36(25(17-46)58-40)59-38-33(51)31(49)29(47)21(3)55-38/h13-14,19-40,46-53H,7-12,15-18H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-,45-/m1/s1
C45H70O18899.02651100

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