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 5 results

Search term: BKMHDYJRAAJTAD (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24664676

Double-bond stereo

23 of 23 defined stereocentres - 23/23 defined
InChI=1/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
C50H72O14897.0983181800
17324022

Double-bond stereo

6 of 23 defined stereocentres - 6/23 defined
InChI=1/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44?,45?,46-,47-,48+,49+,50+/m1/s1
C50H72O14897.09833200
2339

Double-bond stereo

0 of 23 defined stereocentres - 0/23 defined
InChI=1/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3
C50H72O14897.09832100
25022981

Double-bond stereo

6 of 23 defined stereocentres - 6/23 defined
InChI=1/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-/t26-,28u,29u,30u,31u,32u,33u,34u,35u,36u,37u,38u,39u,40u,41u,42u,44u,45u,46-,47-,48+,49+,50+/m1/s1
C50H72O14897.09831100
114814066

Double-bond stereo

23 of 23 defined stereocentres - 23/23 defined
InChI=1/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44+,45-,46+,47+,48+,49+,50+/m1/s1
C50H72O14897.09831100

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