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 6 results

Search term: YAUKCYAJCXBWAS (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
16744914

Double-bond stereo

21 of 24 defined stereocentres - 21/24 defined
InChI=1/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61?,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1
C72H129N3O291500.79741100
24848796

Double-bond stereo

16 of 24 defined stereocentres - 16/24 defined
InChI=1/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48?,49?,50+,51?,52+,53?,55+,56+,57+,58-,59+,60+,61?,62?,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1
C72H129N3O291500.79741100
59651485

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1
C72H129N3O291500.79741200
76003867

Double-bond stereo

22 of 24 defined stereocentres - 22/24 defined
InChI=1/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61-,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1
C72H129N3O291500.79741100
113383760

Double-bond stereo

24 of 24 defined stereocentres - 24/24 defined
InChI=1/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,71+,72-/m0/s1
C72H129N3O291500.79741100

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