Chem
J-GLOBAL ID：200907036053486023
Nikkaji number：J1.953.764A
Lupa-20(29)-ene-3β,28-diol 3-(4-hydroxy-cis-cinnamate)
ルパ-20(29)-エン-3β,28-ジオール3-(4-ヒドロキシ-cis-シンナマート)
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： C39H56O4
Molecular formula furigana： C39-H56-O4
Molecular weight： 588.873
InChI：
InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10-/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChI key：
FKTQBZHKUPHHSC-SDUJRMPFSA-N
SMILES：
CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(O)cc6)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-(4-ヒドロキシ-cis-シンナマート)
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(ヒドロキシメチル)-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 (2Z)-3-(4-ヒドロキシフェニル)プロパ-2-エノアート
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
- Lupa-20(29)-ene-3β,28-diol 3-(4-hydroxy-cis-cinnamate)
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