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Substance Name: Gentiopicrin
RN: 87686-79-1
InChIKey: SABFJVXXJPRXKP-CFWZQYDDSA-N

Molecular Formula

  • C40-H44-O20

Molecular Weight

  • 844.768
 
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Names and Synonyms

Results Name

  • Gentiopicrin

Synonym

  • Gentiopicrin

Systematic Name

  • 1H,3H-Pyrano(3,4-c)pyran-1-one, 6-((3,6-di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-, (4aS,5R,6S)-

Registry Numbers

CAS Registry Number

  • 87686-79-1

System Generated Number

  • 0087686791

Structure Descriptors

InChI

1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1

InChIKey

SABFJVXXJPRXKP-CFWZQYDDSA-N

Smiles

C1(C=2[C@@H](CCO1)[C@H]([C@@H](OC2)O[C@H]1[C@H](OC(c2ccccc2)=O)[C@@H](OC(=O)C)[C@H](OC(c2c(c(ccc2)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)O)=O)[C@H](O1)COC(=O)C)C=C)=O