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 3 results

Search term: VDWREPPUHGIBMT (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9117333

Double-bond stereo

27 of 28 defined stereocentres - 27/28 defined
InChI=1/C50H82O22/c1-21(2)6-5-7-22(16-51)27-15-28(55)33-25-9-8-23-14-24(10-12-49(23,3)26(25)11-13-50(27,33)4)66-47-41(64)43(42(32(19-54)69-47)70-45-39(62)37(60)35(58)30(17-52)67-45)71-48-44(34(57)29(56)20-65-48)72-46-40(63)38(61)36(59)31(18-53)68-46/h5,7-8,21-22,24-48,51-64H,6,9-20H2,1-4H3/b7-5+/t22-,24-,25+,26-,27?,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1
C50H82O221035.17292100
29213268

Double-bond stereo

18 of 28 defined stereocentres - 18/28 defined
InChI=1/C50H82O22/c1-21(2)6-5-7-22(16-51)27-15-28(55)33-25-9-8-23-14-24(10-12-49(23,3)26(25)11-13-50(27,33)4)66-47-41(64)43(42(32(19-54)69-47)70-45-39(62)37(60)35(58)30(17-52)67-45)71-48-44(34(57)29(56)20-65-48)72-46-40(63)38(61)36(59)31(18-53)68-46/h5,7-8,21-22,24-48,51-64H,6,9-20H2,1-4H3/b7-5+/t22-,24-,25+,26-,27+,28-,29+,30-,31?,32?,33+,34?,35-,36-,37?,38?,39?,40?,41?,42+,43?,44?,45-,46+,47+,48-,49-,50+/m0/s1
C50H82O221035.17292200
10195653

Double-bond stereo

28 of 28 defined stereocentres - 28/28 defined
InChI=1/C50H82O22/c1-21(2)6-5-7-22(16-51)27-15-28(55)33-25-9-8-23-14-24(10-12-49(23,3)26(25)11-13-50(27,33)4)66-47-41(64)43(42(32(19-54)69-47)70-45-39(62)37(60)35(58)30(17-52)67-45)71-48-44(34(57)29(56)20-65-48)72-46-40(63)38(61)36(59)31(18-53)68-46/h5,7-8,21-22,24-48,51-64H,6,9-20H2,1-4H3/b7-5+/t22-,24-,25+,26-,27+,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+/m0/s1
C50H82O221035.17291100

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