Chem
J-GLOBAL ID：200907018425282782   Nikkaji number：J1.169.530B

Macedonoside D

マセドノシド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： C42H64O14
Molecular formula furigana： C42-H64-O14
Molecular weight： 792.960
InChI： InChI=1S/C42H64O14/c1-37(2)24-10-13-42(7)25(9-8-20-21-16-38(3,36(51)52)17-26(45)39(21,4)14-15-41(20,42)6)40(24,5)12-11-27(37)55-35-33(31(49)29(47)23(19-44)54-35)56-34-32(50)30(48)28(46)22(18-43)53-34/h8-9,22-25,27-35,43-44,46-50H,10-19H2,1-7H3,(H,51,52)/t22-,23-,24+,25-,27+,28-,29-,30+,31+,32-,33-,34+,35+,38+,39-,40+,41-,42-/m1/s1
InChI key： BCOBHETZSGOMDZ-BGXFYZCPSA-N
SMILES： CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C3C[C@@](C)(CC(=O)[C@]3(C)CC[C@@]12C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 3β-[(2-O-β-D-グルコピラノシル-β-D-グルコピラノシル)オキシ]-22-オキソオレアナ-11,13(18)-ジエン-29-酸
  • (2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-{[(2R,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(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}オキサン-2-イル]オキシ}-2,4a,6a,6b,9,9,12a-ヘプタメチル-4-オキソ-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-オクタデカヒドロピセン-2-カルボン酸
  • (2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acid
Other name (3)：
  • 3β-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-22-oxooleana-11,13(18)-diene-29-oic acid
  • マセドノシドD
  • Macedonoside D
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