Chem
J-GLOBAL ID:200907017017065785   Nikkaji number:J1.523.234J

Benzoic acid (1R)-1α,5β,6β-triacetoxy-3β-(isobutyryloxy)-4aβ-(2-methylbutyryloxymethyl)-8α-hydroxy-8,10,10-trimethyl-8aβ,2β-(epoxymethano)decahydronaphthalene-4α-yl ester

安息香酸(1R)-1α,5β,6β-トリアセトキシ-3β-(イソブチリルオキシ)-4aβ-(2-メチルブチリルオキシメチル)-8α-ヒドロキシ-8,10,10-トリメチル-8aβ,2β-(エポキシメタノ)デカヒドロナフタレン-4α-イル
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: C37H50O14
Molecular formula furigana: C37-H50-O14
Molecular weight: 718.793
InChI: InChI=1S/C37H50O14/c1-11-20(4)32(42)45-18-36-28(47-22(6)39)25(46-21(5)38)17-35(10,44)37(36)29(48-23(7)40)26(34(8,9)51-37)27(49-31(41)19(2)3)30(36)50-33(43)24-15-13-12-14-16-24/h12-16,19-20,25-30,44H,11,17-18H2,1-10H3/t20?,25-,26-,27+,28-,29+,30-,35-,36-,37+/m0/s1
InChI key: KDIAAIVCIAWYMP-AHXRUVRQSA-N
SMILES: CCC(C)C(=O)OC[C@@]12[C@@H](OC(=O)C)[C@H](C[C@](C)(O)[C@]31OC(C)(C)[C@H]([C@H]3OC(=O)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)C
Systematic name  (3):
  • 安息香酸(1R)-1α,5β,6β-トリアセトキシ-3β-(イソブチリルオキシ)-4aβ-(2-メチルブチリルオキシメチル)-8α-ヒドロキシ-8,10,10-トリメチル-8aβ,2β-(エポキシメタノ)デカヒドロナフタレン-4α-イル
  • (1R,2S,4S,5R,6S,7R,8R,9S,12R)-4,5,12-トリス(アセチルオキシ)-2-ヒドロキシ-2,10,10-トリメチル-6-{[(2-メチルブタノイル)オキシ]メチル}-8-[(2-メチルプロパノイル)オキシ]-11-オキサトリシクロ[7.2.1.01,6]ドデカン-7-イル ベンゾアート
  • (1R,2S,4S,5R,6S,7R,8R,9S,12R)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-{[(2-methylbutanoyl)oxy]methyl}-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl benzoate
Other name (1):
  • Benzoic acid (1R)-1α,5β,6β-triacetoxy-3β-(isobutyryloxy)-4aβ-(2-methylbutyryloxymethyl)-8α-hydroxy-8,10,10-trimethyl-8aβ,2β-(epoxymethano)decahydronaphthalene-4α-yl ester
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