Chem
J-GLOBAL ID：200907007844046507   Nikkaji number：J91.879B

Betaenone D

ベタエノンD
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： C21H36O6
Molecular formula furigana： C21-H36-O6
Molecular weight： 384.513
InChI： InChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1
InChI key： GZZDPJWUAOGKFV-CIFXNPCASA-N
SMILES： CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@@](O)(CO)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
Systematic name  (3)：
  • (2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-オクタヒドロ-2,7β-ジヒドロキシ-7α-(ヒドロキシメチル)-4α-(3-ヒドロキシ-1-オキソプロピル)-2,4β,5α-トリメチル-3α-[(R)-1-メチルプロピル]-1(2H)-ナフタレノン
  • (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-ブタン-2-イル]-2,7-ジヒドロキシ-7-(ヒドロキシメチル)-4-(3-ヒドロキシプロパノイル)-2,4,5-トリメチル-デカヒドロナフタレン-1-オン
  • (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-decahydronaphthalen-1-one
Other name (3)：
  • ベタエノンD
  • Betaenone D
  • (2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone
CAS registry number： 88899-16-5
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