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: PMOHGLKKBUNONX (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9392265

Double-bond stereo

36 of 36 defined stereocentres - 36/36 defined
InChI=1/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28+,51-25+,52-26+/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69+,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1
C90H152O281682.153082100
10480581

Double-bond stereo

36 of 36 defined stereocentres - 36/36 defined
InChI=1/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27+,36-28+,51-25+,52-26+/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1
C90H152O281682.15312200
28282704

Double-bond stereo

31 of 36 defined stereocentres - 31/36 defined
InChI=1/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64?,65-,66?,67?,68-,69?,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84?,85+,86+,87+,88+,89+,90+/m0/s1
C90H152O281682.15311100

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