Matches any text strings used to describe a molecule.
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 4 results

Search term: KSKYQRVGRNHBRL (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
17268954

Double-bond stereo

11 of 12 defined stereocentres - 11/12 defined
InChI=1/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+,22+,23?,24+,34+,35+,36+,37+,38+,39+/m1/s1
C39H40O14732.72653300
23311385

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20+,21-,22-,23+,24-,34-,35-,36-,37-,38-,39-/m0/s1
C39H40O14732.72652200
58131688

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20+,21-,22-,23+,24-,34-,35-,36-,37-,38-,39-/m0/s1
C39H40O14732.72651100
58145280

Double-bond stereo

11 of 12 defined stereocentres - 11/12 defined
InChI=1/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23?,24+,34+,35+,36+,37+,38+,39+/m1/s1
C39H40O14732.72651100

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