Nom de l'analyte

Cassiatannin A

Formule moléculaire

C60H48O24

Poids moléculaire

1153.02

Masse précise

1152.25

SMILES

O[C@H]1[C@]2(C3=CC(O)=C(C=C3)O)OC4=C(C5=C([C@H](C6=C7C(C[C@@H]([C@@H](C8=CC(O)=C(C=C8)O)O7)O)=C(C=C6O)O)[C@H]([C@@H](C9=CC(O)=C(C=C9)O)O5)O)C(O)=C4[C@H]%10C%11=C(O)C=C(O)C=C%11O[C@H](C%12=CC(O)=C(C=C%12)O)[C@@H]%10O)[C@@]1([H])C%13=C(O)C=C(O)C=C%13O2

InChI

InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1

IUPAC

(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Pays d'origine

CANADA

Présentation du produit

Neat