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: FMPRUTAGAUSVOA-IBAGIMPYSA-E (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
28532740

Charge

5 of 7 defined stereocentres - 5/7 defined
InChI=1/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1/rC45H52CoN4O16/c1-21-45-40-26(15-37(61)62)41(2,13-12-35(57)58)30-16-27-22(6-9-32(51)52)25(14-36(59)60)44(5)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31-17-28(50(45)46(47(29)31,48(30)40)49(27)44)24(8-11-34(55)56)43(45,4)20-39(65)66-21/h16-17,21,24H,6-15,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t21?,24-,41-,42+,43+,44+,45?/m1/s1
C45H52CoN4O16963.84482200
30791972

Charge

5 of 7 defined stereocentres - 5/7 defined
InChI=1/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1/rC45H52CoN4O16/c1-21-45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(48-40)16-28-22(6-9-32(51)52)25(14-36(59)60)44(5)18-27-23(7-10-33(53)54)42(3,19-38(63)64)31(47-27)17-29(50(45)46-49(28)44)24(8-11-34(55)56)43(45,4)20-39(65)66-21/h16-17,21,24H,6-15,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b28-16-,29-17-/t21?,24-,41-,42+,43+,44+,45?/m1/s1
C45H52CoN4O16963.84481100
65322866

Charge

5 of 7 defined stereocentres - 5/7 defined
InChI=1/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1
C45H52CoN4O16963.84481100

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