Chem
J-GLOBAL ID：200907086858063983   Nikkaji number：J1.553.309I

Vaticaside D

バチカシドD
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C48H42O14
Molecular formula furigana： C48-H42-O14
Molecular weight： 842.850
InChI： InChI=1S/C48H42O14/c49-18-34-45(58)46(59)47(60)48(62-34)61-27-12-21(11-25(53)13-27)37-36(20-3-7-23(51)8-4-20)43-39-28-10-9-24(52)14-29(28)35(19-1-5-22(50)6-2-19)40(30-15-26(54)16-31(55)38(30)39)42-33(57)17-32(56)41(37)44(42)43/h1-17,34-37,39-40,43,45-60H,18H2/t34-,35-,36-,37+,39-,40+,43-,45-,46+,47-,48-/m1/s1
InChI key： VJNCSOQWERNPTK-PPZBUIQTSA-N
SMILES： OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@H]2[C@H]([C@@H]3[C@@H]4c5ccc(O)cc5[C@H]([C@H](c5cc(O)cc(O)c45)c4c3c2c(O)cc4O)c2ccc(O)cc2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • (5R,6R,11R,12R,13S,14R)-6,13-ビス(4-ヒドロキシフェニル)-14-[3-(β-D-グルコピラノシルオキシ)-5-ヒドロキシフェニル]-1,12-エタノ-5,11-(3,5-ジヒドロキシ-1,2-フェニレン)-5,6,11,12-テトラヒドロジベンゾ[a,e]シクロオクテン-2,4,8-トリオール
  • (1R,2R,3S,4R,10R,11R)-4-(3-ヒドロキシ-5-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}フェニル)-3,11-ビス(4-ヒドロキシフェニル)ヘキサシクロ[8.7.6.12,5.012,17.018,23.09,24]テトラコサ-5,7,9(24),12,14,16,18,20,22-ノナエン-6,8,14,19,21-ペンタオール
  • (1R,2R,3S,4R,10R,11R)-4-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5,7,9(24),12,14,16,18,20,22-nonaene-6,8,14,19,21-pentol
Other name (3)：
  • (5R,6R,11R,12R,13S,14R)-6,13-Bis(4-hydroxyphenyl)-14-[3-(β-D-glucopyranosyloxy)-5-hydroxyphenyl]-1,12-ethano-5,11-(3,5-dihydroxy-1,2-phenylene)-5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene-2,4,8-triol
  • バチカシドD
  • Vaticaside D
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