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 8 results

Search term: DUBIHFSXPHJGBY (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8187274

Double-bond stereo

25 of 25 defined stereocentres - 25/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68-,69-,70-/m0/s1
C70H118O231327.67215400
30770955

Double-bond stereo

25 of 25 defined stereocentres - 25/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48+,49+,50-,51+,52-,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68-,69-,70-/m0/s1
C70H118O231327.67213300
27025890

Double-bond stereo

25 of 25 defined stereocentres - 25/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48+,49+,50-,51+,52-,53+,54+,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68-,69-,70-/m0/s1
C70H118O231327.67213300
65323335

Double-bond stereo

25 of 25 defined stereocentres - 25/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48+,49+,50-,51+,52-,53+,54-,55-,56-,57-,58-,59+,60-,61+,62+,63+,64-,65+,66-,67+,68-,69-,70+/m0/s1
C70H118O231327.67212200
24669098

Double-bond stereo

19 of 25 defined stereocentres - 19/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47?,48+,49+,50-,51-,52-,53?,54+,55-,56+,57-,58+,59?,60+,61+,62-,63+,64+,65-,66+,67?,68-,69?,70?/m0/s1
C70H118O231327.67211100
28283695

Double-bond stereo

24 of 25 defined stereocentres - 24/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48+,49+,50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60+,61-,62+,63+,64+,65+,66+,67-,68?,69-,70-/m0/s1
C70H118O231327.67211100
28285776

Double-bond stereo

24 of 25 defined stereocentres - 24/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48+,49+,50-,51+,52-,53?,54+,55-,56+,57-,58-,59+,60-,61-,62+,63+,64+,65-,66-,67-,68-,69-,70+/m0/s1
C70H118O231327.67211100
28288454

Double-bond stereo

25 of 25 defined stereocentres - 25/25 defined
InChI=1/C70H118O23/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-54(79)64(87)69-67(90)59(84)42-61(93-69)68(91)63(86)45(3)35-37-53(78)60-41-58(83)66(89)70(92-60)65(88)56(81)38-44(2)34-36-50(75)40-57(82)62(85)46(4)39-55(80)52(77)32-21-18-19-25-47(72)26-22-27-48(73)28-23-29-49(74)30-24-31-51(76)43-71/h5-7,10-15,20,23-24,28,30,33,38,46-91H,1,3,8-9,16-19,21-22,25-27,29,31-32,34-37,39-43H2,2,4H3/b7-6+,11-10+,13-12+,15-14+,28-23+,30-24+,33-20+,44-38+/t46-,47+,48-,49-,50-,51-,52-,53+,54+,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68-,69-,70-/m0/s1
C70H118O231327.67211100

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