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: JPESBGCWGOEENH (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
16744920

Double-bond stereo

21 of 24 defined stereocentres - 21/24 defined
InChI=1/C77H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h38,40,51-58,60-73,81-84,87-90,92-97H,5-37,39,41-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/b40-38+/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66?,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1
C77H139N3O291570.93031100
59651490

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C77H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h38,40,51-58,60-73,81-84,87-90,92-97H,5-37,39,41-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/b40-38+/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1
C77H139N3O291570.93031200
76003873

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C77H139N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(91)80-51(52(87)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-102-72-66(96)65(95)68(58(47-84)104-72)105-73-67(97)71(63(93)56(45-82)103-73)109-77(75(100)101)43-54(89)61(79-50(4)86)70(108-77)64(94)57(46-83)106-76(74(98)99)42-53(88)60(78-49(3)85)69(107-76)62(92)55(90)44-81/h38,40,51-58,60-73,81-84,87-90,92-97H,5-37,39,41-48H2,1-4H3,(H,78,85)(H,79,86)(H,80,91)(H,98,99)(H,100,101)/b40-38+/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62+,63-,64+,65+,66-,67+,68+,69?,70?,71-,72+,73-,76+,77-/m0/s1
C77H139N3O291570.93031100

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