Chem
J-GLOBAL ID：200907030431820630   Nikkaji number：J1.059.816H

3β,28-Bis(3,3-dimethyl-4-carboxybutyryloxy)-5α-lupane-20(29)-ene

3β,28-ビス(3,3-ジメチル-4-カルボキシブチリルオキシ)-5α-ルパン-20(29)-エン
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： C44H70O8
Molecular formula furigana： C44-H70-O8
Molecular weight： 727.036
InChI： InChI=1S/C44H70O8/c1-27(2)28-14-19-44(26-51-35(49)24-38(3,4)22-33(45)46)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)52-36(50)25-39(5,6)23-34(47)48/h28-32,37H,1,12-26H2,2-11H3,(H,45,46)(H,47,48)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1
InChI key： MPCSQAWQRMXLDD-XQGDTMAASA-N
SMILES： CC(=C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Systematic name  (5)：
  • 3β,28-ビス(3,3-ジメチル-4-カルボキシブチリルオキシ)-5α-ルパン-20(29)-エン
  • 5,5′-[[5α-ルパン-20(29)-エン-3β,28-ジイル]ビス(オキシ)]ビス(3,3-ジメチル-5-オキソペンタン酸)
  • ルパ-20(29)-エン-3β,28-ジオール3,28-ビス(3,3-ジメチル-5-オキソ-5-ヒドロキシバレラート)
  • 5-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-{[(4-カルボキシ-3,3-ジメチルブタノイル)オキシ]メチル}-5a,5b,8,8,11a-ペンタメチル-1-(プロパ-1-エン-2-イル)-イコサヒドロ-1H-シクロペンタ[a]クリセン-9-イル]オキシ}-3,3-ジメチル-5-オキソペンタン酸
  • 5-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-{[(4-carboxy-3,3-dimethylbutanoyl)oxy]methyl}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid
Other name (3)：
  • 3β,28-Bis(3,3-dimethyl-4-carboxybutyryloxy)-5α-lupane-20(29)-ene
  • 5,5′-[[5α-Lupane-20(29)-ene-3β,28-diyl]bis(oxy)]bis(3,3-dimethyl-5-oxopentanoic acid)
  • Lupa-20(29)-ene-3β,28-diol 3,28-bis(3,3-dimethyl-5-oxo-5-hydroxyvalerate)
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