Chem
J-GLOBAL ID：200907000010207061   Nikkaji number：J15.429F

Jegosapogenin

ジェゴサポゲニン
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： C35H56O6
Molecular formula furigana： C35-H56-O6
Molecular weight： 572.827
InChI： InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10+/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1
InChI key： SJSCBAFROHXGCX-BNIUCBNOSA-N
SMILES： C/C=C(\C)/C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
Systematic name  (3)：
  • オレアナ-12-エン-3β,16α,21β,22α,28-ペンタオール21-[(E)-2-メチル-2-ブテノアート]
  • (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4,5,10-トリヒドロキシ-4a-(ヒドロキシメチル)-2,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-3-イル (2E)-2-メチルブタ-2-エノアート
  • (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl (2E)-2-methylbut-2-enoate
Other name (3)：
  • ジェゴサポゲニン
  • Jegosapogenin
  • Olean-12-ene-3β,16α,21β,22α,28-pentol 21-[(E)-2-methyl-2-butenoate]
CAS registry number： 16910-21-7
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