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 2 results

Search term: XTCWWIBVCPEGJS (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
78445601

1 of 13 defined stereocentres - 1/13 defined
InChI=1/C52H98N16O13/c1-9-29(6)12-10-11-13-39(71)59-32(14-20-53)47(76)68-42(31(8)70)52(81)64-35(17-23-56)44(73)62-37-19-25-58-50(79)41(30(7)69)67-48(77)36(18-24-57)61-43(72)34(16-22-55)63-51(80)40(28(4)5)66-49(78)38(26-27(2)3)65-45(74)33(15-21-54)60-46(37)75/h27-38,40-42,69-70H,9-26,53-57H2,1-8H3,(H,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,80)(H,64,81)(H,65,74)(H,66,78)(H,67,77)(H,68,76)/t29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?/m0/s1
C52H98N16O131155.43391100
90635890

13 of 13 defined stereocentres - 13/13 defined
InChI=1/C52H98N16O13/c1-9-29(6)12-10-11-13-39(71)59-32(14-20-53)47(76)68-42(31(8)70)52(81)64-35(17-23-56)44(73)62-37-19-25-58-50(79)41(30(7)69)67-48(77)36(18-24-57)61-43(72)34(16-22-55)63-51(80)40(28(4)5)66-49(78)38(26-27(2)3)65-45(74)33(15-21-54)60-46(37)75/h27-38,40-42,69-70H,9-26,53-57H2,1-8H3,(H,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,80)(H,64,81)(H,65,74)(H,66,78)(H,67,77)(H,68,76)/t29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,40-,41-,42-/m0/s1
C52H98N16O131155.43391100

Advertisement