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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 76 results

Search term: C45H53NO14 (Found by molecular formula)
1234
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
4940867

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.9006575100
4445130

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
C45H53NO14831.9006229326618
5293466

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
C45H53NO14831.9006252700
9978272

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.9006141500
57546443

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.9006121400
78317379

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29-,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
C45H53NO14831.90066700
18901136

Double-bond stereo

0 of 11 defined stereocentres - 0/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+
C45H53NO14831.90066200
23089572

Double-bond stereo

9 of 11 defined stereocentres - 9/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33?,34?,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90065100
4479386

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33?,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90065400
28424103

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+,35-,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90065300
9518347

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44+,45+/m0/s1
C45H53NO14831.90064400
4572594

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29?,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90064400
4475984

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33?,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90064300
292685

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/t29?,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90063300
3788869

Double-bond stereo

0 of 11 defined stereocentres - 0/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)
C45H53NO14831.9006199999993200
26360877

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
C45H53NO14831.90063200
84482943

Double-bond stereo

9 of 11 defined stereocentres - 9/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34?,35+,36?,38-,43+,44-,45+/m0/s1
C45H53NO14831.90063200
68897392

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m1/s1
C45H53NO14831.90063100
8094595

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C45H53NO14/c1-23(2)19-29(46-39(52)27-15-11-9-12-16-27)34(50)41(54)58-30-21-45(55)38(59-40(53)28-17-13-10-14-18-28)36-43(8,31(49)20-32-44(36,22-56-32)60-26(5)48)37(51)35(57-25(4)47)33(24(30)3)42(45,6)7/h9-19,29-32,34-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/t29-,30-,31-,32+,34+,35+,36-,38-,43+,44-,45+/m0/s1
C45H53NO14831.90062100
8732818

9 of 10 defined stereocentres - 9/10 defined
InChI=1/C45H53NO14/c1-24-29(57-39(52)33(49)32(27-16-12-10-13-17-27)46-40(53)60-41(4,5)6)22-45(54)37(58-38(51)28-18-14-11-15-19-28)35-43(9,21-20-30-44(35,23-55-30)59-26(3)48)36(50)34(56-25(2)47)31(24)42(45,7)8/h10-21,30-35,37,49,54H,22-23H2,1-9H3,(H,46,53)/t30-,31?,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
C45H53NO14831.9006199999992100
1234

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