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: BFCFDUDISIBVNN (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24685025

14 of 14 defined stereocentres - 14/14 defined
InChI=1/C69H114N24O20S2/c1-9-35(5)54-65(110)82-28-50(97)83-37(7)56(101)89-43(20-21-48(71)95)62(107)91-46(31-94)61(106)81-29-52(99)86-44(24-34(3)4)59(104)80-30-53(100)87-47(67(112)113)33-115-114-32-40(70)58(103)90-45(25-39-16-12-11-13-17-39)60(105)79-26-49(96)78-27-51(98)85-41(18-14-22-76-68(72)73)63(108)93-55(36(6)10-2)66(111)84-38(8)57(102)88-42(64(109)92-54)19-15-23-77-69(74)75/h11-13,16-17,34-38,40-47,54-55,94H,9-10,14-15,18-33,70H2,1-8H3,(H2,71,95)(H,78,96)(H,79,105)(H,80,104)(H,81,106)(H,82,110)(H,83,97)(H,84,111)(H,85,98)(H,86,99)(H,87,100)(H,88,102)(H,89,101)(H,90,103)(H,91,107)(H,92,109)(H,93,108)(H,112,113)(H4,72,73,76)(H4,74,75,77)/t35-,36-,37-,38-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-/m0/s1
C69H114N24O20S21663.92233300
34973407

11 of 14 defined stereocentres - 11/14 defined
InChI=1/C69H114N24O20S2/c1-9-35(5)54-65(110)82-28-50(97)83-37(7)56(101)89-43(20-21-48(71)95)62(107)91-46(31-94)61(106)81-29-52(99)86-44(24-34(3)4)59(104)80-30-53(100)87-47(67(112)113)33-115-114-32-40(70)58(103)90-45(25-39-16-12-11-13-17-39)60(105)79-26-49(96)78-27-51(98)85-41(18-14-22-76-68(72)73)63(108)93-55(36(6)10-2)66(111)84-38(8)57(102)88-42(64(109)92-54)19-15-23-77-69(74)75/h11-13,16-17,34-38,40-47,54-55,94H,9-10,14-15,18-33,70H2,1-8H3,(H2,71,95)(H,78,96)(H,79,105)(H,80,104)(H,81,106)(H,82,110)(H,83,97)(H,84,111)(H,85,98)(H,86,99)(H,87,100)(H,88,102)(H,89,101)(H,90,103)(H,91,107)(H,92,109)(H,93,108)(H,112,113)(H4,72,73,76)(H4,74,75,77)/t35-,36-,37-,38-,40+,41-,42?,43-,44-,45-,46?,47+,54-,55?/m0/s1
C69H114N24O20S21663.92231100
23152665

12 of 14 defined stereocentres - 12/14 defined
InChI=1/C69H114N24O20S2/c1-9-35(5)54-65(110)82-28-50(97)83-37(7)56(101)89-43(20-21-48(71)95)62(107)91-46(31-94)61(106)81-29-52(99)86-44(24-34(3)4)59(104)80-30-53(100)87-47(67(112)113)33-115-114-32-40(70)58(103)90-45(25-39-16-12-11-13-17-39)60(105)79-26-49(96)78-27-51(98)85-41(18-14-22-76-68(72)73)63(108)93-55(36(6)10-2)66(111)84-38(8)57(102)88-42(64(109)92-54)19-15-23-77-69(74)75/h11-13,16-17,34-38,40-47,54-55,94H,9-10,14-15,18-33,70H2,1-8H3,(H2,71,95)(H,78,96)(H,79,105)(H,80,104)(H,81,106)(H,82,110)(H,83,97)(H,84,111)(H,85,98)(H,86,99)(H,87,100)(H,88,102)(H,89,101)(H,90,103)(H,91,107)(H,92,109)(H,93,108)(H,112,113)(H4,72,73,76)(H4,74,75,77)/t35-,36-,37-,38-,40+,41-,42?,43-,44-,45-,46?,47+,54-,55-/m0/s1
C69H114N24O20S21663.92231100

Advertisement