Chem
J-GLOBAL ID:201307048317391892   Nikkaji number:J3.126.921K

Bisyinshanic acid A

ビスインシャン酸A
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: C40H56O6
Molecular formula furigana: C40-H56-O6
Molecular weight: 632.882
InChI: InChI=1S/C40H56O6/c1-23(2)29-13-9-24(3)30-15-18-40(37(45)46)28(12-11-27(22-41)19-31(29)30)20-34(42)26(5)33(40)21-32-25(4)10-14-35-38(32,6)16-8-17-39(35,7)36(43)44/h19,22-23,28-32,35H,3-4,8-18,20-21H2,1-2,5-7H3,(H,43,44)(H,45,46)/t28-,29+,30+,31+,32-,35+,38+,39+,40+/m1/s1
InChI key: BOICMILQJUYXAE-LCMITXKUSA-N
SMILES: CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@@]3([C@@H](CC(=O)C(=C3C[C@@H]3C(=C)CC[C@H]4[C@@]3(C)CCC[C@]4(C)C(=O)O)C)CCC(=C[C@@H]12)C=O)C(=O)O
Systematic name  (3):
  • (4S)-1-メチレン-4β-イソプロピル-6-ホルミル-10-オキソ-11-メチル-12-[[(1R,4aβ)-2-メチレン-5β-(ヒドロキシカルボニル)-5,8aα-ジメチルデカヒドロナフタレン-1α-イル]メチル]-1,2,3,4,4aβ,7,8,8aβ,9,10,12a,13,14,14aα-テトラデカヒドロジベンゾ[a,e]シクロデセン-12aβ-カルボン酸
  • (1S,4R,8S,9R,14R)-18-{[(1R,4aS,5S,8aS)-5-カルボキシ-5,8a-ジメチル-2-メチリデン-デカヒドロナフタレン-1-イル]メチル}-11-ホルミル-17-メチル-5-メチリデン-16-オキソ-8-(プロパン-2-イル)トリシクロ[12.4.0.04,9]オクタデカ-10,17-ジエン-1-カルボン酸
  • (1S,4R,8S,9R,14R)-18-{[(1R,4aS,5S,8aS)-5-carboxy-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-11-formyl-17-methyl-5-methylidene-16-oxo-8-(propan-2-yl)tricyclo[12.4.0.04,9]octadeca-10,17-diene-1-carboxylic acid
Other name (3):
  • (4S)-1-Methylene-4β-isopropyl-6-formyl-10-oxo-11-methyl-12-[[(1R,4aβ)-2-methylene-5β-(hydroxycarbonyl)-5,8aα-dimethyldecahydronaphthalene-1α-yl]methyl]-1,2,3,4,4aβ,7,8,8aβ,9,10,12a,13,14,14aα-tetradecahydrodibenzo[a,e]cyclodecene-12aβ-carboxylic acid
  • ビスインシャン酸A
  • Bisyinshanic acid A
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