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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 38 results

Search term: C29H33N3O9 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
10379111

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C29H33N3O9/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(31(21)4)10-32(15)16(9-30-29(38)13(3)33)18(14)24(36)26(11)39-5/h15-17,21,28H,8-10H2,1-7H3,(H,30,38)/t15-,16-,17+,21-,28+/m0/s1
C29H33N3O9567.58711900
10857812
InChI=1/C25H29N3O.2C2H2O4/c1-19-17-24(25(29)18-27-15-13-26(3)14-16-27)20(2)28(19)23-11-9-22(10-12-23)21-7-5-4-6-8-21;2*3-1(4)2(5)6/h4-12,17H,13-16,18H2,1-3H3;2*(H,3,4)(H,5,6)
C29H33N3O9567.58710600
111459

3 of 5 defined stereocentres - 3/5 defined
InChI=1/C29H33N3O9/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(31(21)4)10-32(15)16(9-30-29(38)13(3)33)18(14)24(36)26(11)39-5/h15-17,21,28H,8-10H2,1-7H3,(H,30,38)/t15-,16-,17?,21?,28+/m0/s1
C29H33N3O9567.5874300
8778443

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C29H33N3O9/c1-4-39-23(33)7-6-16-32(24(27(35)36)29(38)40-5-2)26(34)18(3)17-19-8-10-21(11-9-19)28(37)41-22-14-12-20(13-15-22)25(30)31/h8-15,17,24H,4-7,16H2,1-3H3,(H3,30,31)(H,35,36)/b18-17+
C29H33N3O9567.5874300
8897042

Double-bond stereo
InChI=1/C29H33N3O9/c1-4-39-28(37)24(29(38)40-5-2)32(16-6-7-23(33)34)26(35)18(3)17-19-8-10-21(11-9-19)27(36)41-22-14-12-20(13-15-22)25(30)31/h8-15,17,24H,4-7,16H2,1-3H3,(H3,30,31)(H,33,34)/b18-17+
C29H33N3O9567.5874300
9630702

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C29H33N3O9/c1-36-25-12-4-5-13-26(25)37-18-15-30-19-21(41-29(33)38-16-6-7-17-40-32(34)35)20-39-27-14-8-11-24-28(27)22-9-2-3-10-23(22)31-24/h2-5,8-14,21,30-31H,6-7,15-20H2,1H3
C29H33N3O9567.5872100
9687287

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C29H33N3O9/c1-3-19(2)26(31-29(38)40-18-21-12-8-5-9-13-21)27(36)30-22(28(37)41-32-23(33)14-15-24(32)34)16-25(35)39-17-20-10-6-4-7-11-20/h4-13,19,22,26H,3,14-18H2,1-2H3,(H,30,36)(H,31,38)/t19-,22-,26-/m0/s1
C29H33N3O9567.5872100
9716202

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C29H33N3O9/c1-32(2)22-17-11-14-10-16-15(25-13(6-8-41-25)12-31-7-9-40-3)4-5-18(33)20(16)23(34)19(14)26(36)29(17,39)27(37)21(24(22)35)28(30)38/h4-6,8,14,17,22,31,33-34,38-39H,7,9-12,30H2,1-3H3/b28-21-/t14-,17-,22-,29-/m0/s1
C29H33N3O9567.5872100
9752518

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C29H33N3O9/c1-11-13-7-8-14(15-9-6-12(41-15)10-31(2)3)22(33)17(13)23(34)18-16(11)24(35)20-21(32(4)5)25(36)19(28(30)39)27(38)29(20,40)26(18)37/h6-9,11,16,20-21,24,33-35,39-40H,10,30H2,1-5H3/b28-19-/t11-,16+,20+,21-,24-,29-/m0/s1
C29H33N3O9567.5872100
9810235

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C29H33N3O9/c1-16(33)38-15-23-26(39-17(2)34)27(40-18(3)35)25(29(37-4)41-23)32-28(36)20-11-9-19(10-12-20)24(21-7-5-13-30-21)22-8-6-14-31-22/h5-14,23-27,29-31H,15H2,1-4H3,(H,32,36)/t23-,25-,26-,27-,29-/m1/s1
C29H33N3O9567.5872100
440726

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C29H33N3O9/c33-20-15-24(36)26(25(37)16-20)28(39)32-21(27(38)30-13-11-18-9-10-22(34)23(35)14-18)8-4-5-12-31-29(40)41-17-19-6-2-1-3-7-19/h1-3,6-7,9-10,14-16,21,33-37H,4-5,8,11-13,17H2,(H,30,38)(H,31,40)(H,32,39)/t21-/m0/s1
C29H33N3O9567.5872200
23185172

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C29H33N3O9/c1-16-6-8-19(31-16)27(35)40-25-23(34)28(41-29(3,4)26(25)36-5)38-20-9-7-18-21(14-22(33)39-24(18)17(20)2)37-13-12-32-11-10-30-15-32/h6-11,14-15,23,25-26,28,31,34H,12-13H2,1-5H3/t23-,25+,26-,28-/m1/s1
C29H33N3O9567.5872200
26620398

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C29H33N3O9/c1-31-4-6-32(7-5-31)24(33)13-30-29(35)41-27-22(36-2)10-17(11-23(27)37-3)25-19-12-21-20(39-15-40-21)9-16(19)8-18-14-38-28(34)26(18)25/h9-12,18,25-26H,4-8,13-15H2,1-3H3,(H,30,35)/t18-,25+,26-/m0/s1
C29H33N3O9567.5872200
100990898

Double-bond stereo
InChI=1/C29H33N3O9/c1-5-6-13-39-21-9-7-20(8-10-21)28(34)30-17-26(33)32-31-16-19-14-24(36-2)27(25(15-19)37-3)40-18-22-11-12-23(41-22)29(35)38-4/h7-12,14-16H,5-6,13,17-18H2,1-4H3,(H,30,34)(H,32,33)/b31-16-
C29H33N3O9567.5871100
101080525

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C29H33N3O9/c1-35-23-11-17(9-10-22(23)40-29(34)18-7-5-4-6-8-18)15-30-31-28(33)21-14-20(41-32-21)12-19-13-24-26(39-16-38-24)27(37-3)25(19)36-2/h9-11,13,15,18,20H,4-8,12,14,16H2,1-3H3,(H,31,33)/b30-15-
C29H33N3O9567.5871100
101087902

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C29H33N3O9/c1-35-23-11-17(9-10-22(23)40-29(34)18-7-5-4-6-8-18)15-30-31-28(33)21-14-20(41-32-21)12-19-13-24(36-2)26-27(25(19)37-3)39-16-38-26/h9-11,13,15,18,20H,4-8,12,14,16H2,1-3H3,(H,31,33)/b30-15-
C29H33N3O9567.5871100
114815268

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C29H33N3O9/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(31(21)4)10-32(15)16(9-30-29(38)13(3)33)18(14)24(36)26(11)39-5/h15-17,21,28H,8-10H2,1-7H3,(H,30,38)/t15-,16+,17+,21-,28+/m0/s1
C29H33N3O9567.5871100
8116322

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C29H33N3O9/c33-24(34)16-31(17-25(35)36)13-14-32(18-26(37)38)23(29(40)41)11-5-6-12-30-28(39)27-21-9-3-1-7-19(21)15-20-8-2-4-10-22(20)27/h1-4,7-10,15,23H,5-6,11-14,16-18H2,(H,30,39)(H,33,34)(H,35,36)(H,37,38)(H,40,41)
C29H33N3O9567.5871100
21254104

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C29H33N3O9/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(31(21)4)10-32(15)16(9-30-29(38)13(3)33)18(14)24(36)26(11)39-5/h15-17,21,28H,8-10H2,1-7H3,(H,30,38)/t15-,16-,17+,21?,28+/m0/s1
C29H33N3O9567.5871100
12

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