Chem
J-GLOBAL ID：200907064537737709
Nikkaji number：J1.474.389H
Lupa-20(29)-ene-3β,28-diol 28-(3,3-dimethyl-4-oxo-4-hydroxybutyrate)
ルパ-20(29)-エン-3β,28-ジオール28-(3,3-ジメチル-4-オキソ-4-ヒドロキシブチラート)
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
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
Molecular formula： C36H58O5
Molecular formula furigana： C36-H58-O5
Molecular weight： 570.855
InChI：
InChI=1S/C36H58O5/c1-22(2)23-12-17-36(21-41-28(38)20-31(3,4)30(39)40)19-18-34(8)24(29(23)36)10-11-26-33(7)15-14-27(37)32(5,6)25(33)13-16-35(26,34)9/h23-27,29,37H,1,10-21H2,2-9H3,(H,39,40)/t23-,24+,25-,26+,27-,29+,33-,34+,35+,36+/m0/s1
InChI key：
CUXAZWRVHLIJEZ-RKBIRBBZSA-N
SMILES：
CC(=C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](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28-(3,3-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)-9-ヒドロキシ-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-3a-イル]メトキシ}-2,2-ジメチル-4-オキソブタン酸
- 4-{[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-3a-yl]methoxy}-2,2-dimethyl-4-oxobutanoic acid
- Lupa-20(29)-ene-3β,28-diol 28-(3,3-dimethyl-4-oxo-4-hydroxybutyrate)
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