Chem
J-GLOBAL ID：200907007438942186   Nikkaji number：J1.474.388J

Lupa-20(29)-ene-3β,28-diol 3,28-bis(2,2-dimethyl-4-oxo-4-hydroxybutyrate)

ルパ-20(29)-エン-3β,28-ジオール3,28-ビス(2,2-ジメチル-4-オキソ-4-ヒドロキシブチラート)
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： C42H66O8
Molecular formula furigana： C42-H66-O8
Molecular weight： 698.982
InChI： InChI=1S/C42H66O8/c1-25(2)26-14-19-42(24-49-34(47)36(3,4)22-31(43)44)21-20-40(10)27(33(26)42)12-13-29-39(9)17-16-30(50-35(48)37(5,6)23-32(45)46)38(7,8)28(39)15-18-41(29,40)11/h26-30,33H,1,12-24H2,2-11H3,(H,43,44)(H,45,46)/t26-,27+,28-,29+,30-,33+,39-,40+,41+,42+/m0/s1
InChI key： IVIIVTVZINUWBN-XXDHCICXSA-N
SMILES： CC(=C)[C@@H]1CC[C@]2(COC(=O)C(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Systematic name  (3)：
  • ルパ-20(29)-エン-3β,28-ジオール3,28-ビス(2,2-ジメチル-4-オキソ-4-ヒドロキシブチラート)
  • 4-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-{[(3-カルボキシ-2,2-ジメチルプロパノイル)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-4-オキソブタン酸
  • 4-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-{[(3-carboxy-2,2-dimethylpropanoyl)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-4-oxobutanoic acid
Other name (1)：
  • Lupa-20(29)-ene-3β,28-diol 3,28-bis(2,2-dimethyl-4-oxo-4-hydroxybutyrate)
Thsaurus map：
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