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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 127 results

Search term: C27H45NO (Found by molecular formula)
12345
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
91607

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
C27H45NO399.6523405900
28536760

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
C27H45NO399.6523261600
10379191

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1
C27H45NO399.65232322420
8106458

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21+/t19-,22+,23-,24+,25+,26+,27-/m1/s1
C27H45NO399.6523212000
23350363

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
C27H45NO399.65231919020
216468

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1
C27H45NO399.6523141500
226856

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1
C27H45NO399.6523121000
310164

0 of 12 defined stereocentres - 0/12 defined
InChI=1/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3
C27H45NO399.652392000
4783585

Double-bond stereo

0 of 7 defined stereocentres - 0/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21+
C27H45NO399.65238400
118684

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
C27H45NO399.65237700
550369

0 of 7 defined stereocentres - 0/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)
C27H45NO399.65236500
58190511

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21+/t19-,22+,23-,24+,25+,26+,27-/m0/s1
C27H45NO399.65236500
7837339

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25,29H,6-8,10-17H2,1-5H3/b28-21+/t19-,22+,23-,24+,25+,26+,27-/m1/s1
C27H45NO399.65235300
8267895

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h16-19,21-23,25,28H,7-15H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1
C27H45NO399.65234300
8539015

Double-bond stereo
InChI=1/C27H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-27(29)26-24(2)21-20-22-25(26)3/h11-12,20-22H,4-10,13-19,23H2,1-3H3,(H,28,29)/b12-11-
C27H45NO399.65234300
10014545

1 of 9 defined stereocentres - 1/9 defined
InChI=1/C27H45NO/c1-18(2)6-5-7-19(3)23-12-13-24-22-11-9-20-8-10-21-16-27(20,17-28-29-21)25(22)14-15-26(23,24)4/h17-25H,5-16H2,1-4H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?/m1/s1
C27H45NO399.65234100
252726

0 of 9 defined stereocentres - 0/9 defined
InChI=1/C27H45NO/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)28-27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23H,6-16H2,1-5H3,(H,28,29)
C27H45NO399.65234300
7827735

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
C27H45NO399.65234400
550364

0 of 8 defined stereocentres - 0/8 defined
InChI=1/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-28-25(29)14-16-26(20,4)24(21)13-15-27(22,23)5/h14,16,18-24H,6-13,15,17H2,1-5H3,(H,28,29)
C27H45NO399.65233400
29415222

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C27H45NO/c1-20(2)11-10-12-21(3)23-15-17-27(5)25(29)24(16-18-26(23,27)4)28(6)19-22-13-8-7-9-14-22/h7-9,13-14,20-21,23-25,29H,10-12,15-19H2,1-6H3/t21-,23-,24+,25+,26-,27+/m1/s1
C27H45NO399.65233300
12345

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