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: BPMZJIRXGMSMIM (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24849550

Double-bond stereo

18 of 28 defined stereocentres - 18/28 defined
InChI=1/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)65(98)70(57(46-87)108-75)110-76-67(100)72(62(95)54(43-84)105-76)111-74-60(81-49(4)89)64(97)69(56(45-86)107-74)109-77-68(101)73(63(96)55(44-85)106-77)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72-,73-,74-,75+,76-,77-,79-/m0/s1
C79H143N3O311630.98221100
113384481

Double-bond stereo

28 of 28 defined stereocentres - 28/28 defined
InChI=1/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)65(98)70(57(46-87)108-75)110-76-67(100)72(62(95)54(43-84)105-76)111-74-60(81-49(4)89)64(97)69(56(45-86)107-74)109-77-68(101)73(63(96)55(44-85)106-77)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76-,77-,79-/m0/s1
C79H143N3O311630.98221100

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