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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
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Isotopically Labeled
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Found 15 results

Search term: C45H57N3O9 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
2277520

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
C45H57N3O9783.9488374500
94757

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3
C45H57N3O9783.9488158000
8638373

3 of 6 defined stereocentres - 3/6 defined
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37?,38?,39?/m0/s1
C45H57N3O9783.948810600
9597770

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C45H57N3O9/c1-8-32(39-30-56-45(5,6)48(39)43(52)57-44(2,3)4)25-27-47(42(51)55-29-37-35-22-14-12-20-33(35)34-21-13-15-23-36(34)37)38(40(49)53-7)24-16-17-26-46-41(50)54-28-31-18-10-9-11-19-31/h8-15,18-23,32,37-39H,1,16-17,24-30H2,2-7H3,(H,46,50)/t32-,38+,39-/m1/s1
C45H57N3O9783.94882100
23279163

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m1/s1
C45H57N3O9783.94882200
30797229

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36+,37-,38+,39+/m1/s1
C45H57N3O9783.94882300
2280007

6 of 7 defined stereocentres - 6/7 defined
InChI=1/C45H57N3O9/c1-9-30(6)39-40(49)46-34(25-31-19-13-10-14-20-31)43(52)55-37(28(2)3)41(50)47(7)35(26-32-21-15-11-16-22-32)44(53)56-38(29(4)5)42(51)48(8)36(45(54)57-39)27-33-23-17-12-18-24-33/h10-24,28-30,34-39H,9,25-27H2,1-8H3,(H,46,49)/t30?,34-,35-,36-,37+,38+,39+/m0/s1
C45H57N3O9783.9487799999982200
3498306

Double-bond stereo

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C45H57N3O9/c1-5-25-55-45-40(48(44(52)54-7-3)29-32-18-14-17-30-15-8-9-19-34(30)32)28-38(47-53-4)36-26-31(16-10-12-23-49)35(20-11-13-24-50)41(42(36)45)37-27-33(21-22-39(37)57-45)56-43(51)46-6-2/h5,8-9,14-15,17-19,21-22,26-27,31,35,40-42,49-50H,1,6-7,10-13,16,20,23-25,28-29H2,2-4H3,(H,46,51)
C45H57N3O9783.9487799999982100
3873179

Double-bond stereo

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C45H57N3O9/c1-5-25-54-45-40(48(44(52)53-4)29-32-18-14-17-30-15-8-9-19-34(30)32)28-38(47-55-7-3)36-26-31(16-10-12-23-49)35(20-11-13-24-50)41(42(36)45)37-27-33(21-22-39(37)57-45)56-43(51)46-6-2/h5,8-9,14-15,17-19,21-22,26-27,31,35,40-42,49-50H,1,6-7,10-13,16,20,23-25,28-29H2,2-4H3,(H,46,51)
C45H57N3O9783.94882100
5063981

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C45H57N3O9/c1-5-25-54-45-40(48(44(52)53-4)29-32-18-14-17-30-15-8-9-19-34(30)32)28-38(47-55-7-3)36-26-31(16-10-12-23-49)35(20-11-13-24-50)41(42(36)45)37-27-33(21-22-39(37)57-45)56-43(51)46-6-2/h5,8-9,14-15,17-19,21-22,26-27,31,35,40-42,49-50H,1,6-7,10-13,16,20,23-25,28-29H2,2-4H3,(H,46,51)/t31-,35+,40-,41+,42+,45+/m0/s1
C45H57N3O9783.94882100
5067585

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C45H57N3O9/c1-5-25-55-45-40(48(44(52)54-7-3)29-32-18-14-17-30-15-8-9-19-34(30)32)28-38(47-53-4)36-26-31(16-10-12-23-49)35(20-11-13-24-50)41(42(36)45)37-27-33(21-22-39(37)57-45)56-43(51)46-6-2/h5,8-9,14-15,17-19,21-22,26-27,31,35,40-42,49-50H,1,6-7,10-13,16,20,23-25,28-29H2,2-4H3,(H,46,51)/t31-,35+,40-,41+,42+,45+/m0/s1
C45H57N3O9783.94882100
8435144
InChI=1/C45H57N3O9/c1-4-7-10-13-16-19-40(49)55-37-28-22-34(23-29-37)46-43(52)47(35-24-30-38(31-25-35)56-41(50)20-17-14-11-8-5-2)45(54)48(44(46)53)36-26-32-39(33-27-36)57-42(51)21-18-15-12-9-6-3/h22-33H,4-21H2,1-3H3
C45H57N3O9783.94882100
34978432

3 of 6 defined stereocentres - 3/6 defined
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36+,37?,38?,39?/m0/s1
C45H57N3O9783.94881100
95736790

Double-bond stereo
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,49-54H,25-27H2,1-9H3/b40-37+,41-38+,42-39+,43-34-,44-35-,45-36-
C45H57N3O9783.94881100

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