Chem
J-GLOBAL ID：201707006727708570   Nikkaji number：J3.580.402A

Haebaruol

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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： C28H46O4
Molecular formula furigana： C28-H46-O4
Molecular weight： 446.672
InChI： InChI=1S/C28H46O4/c1-17(2)19(4)25(31)15-18(3)23-9-10-24(28(23,6)13-14-29)22-8-7-20-16-21(30)11-12-27(20,5)26(22)32/h7,17-19,21-24,29-30H,8-16H2,1-6H3/t18-,19-,21+,22+,23-,24+,27+,28-/m1/s1
InChI key： DTXLVIMKIUDVAU-PNMNJRLASA-N
SMILES： CC(C)[C@@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
Systematic name  (4)：
  • 3β,11-ジヒドロキシ-9,11-セコエルゴスタ-5-エン-9,23-ジオン
  • (2S)-2α-[(1S)-2β-メチル-2-(2-ヒドロキシエチル)-3β-[(1R,4R)-1,4,5-トリメチル-3-オキソヘキシル]シクロペンタン-1β-イル]-6β-ヒドロキシ-8aβ-メチル-1,2,3,5,6,7,8,8a-オクタヒドロナフタレン-1-オン
  • (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-ジメチル-4-オキソヘプタン-2-イル]-2-(2-ヒドロキシエチル)-2-メチルシクロペンチル]-6-ヒドロキシ-8a-メチル-1,2,3,5,6,7,8,8a-オクタヒドロナフタレン-1-オン
  • (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-one
Other name (4)：
  • 3β,11-Dihydroxy-9,11-secoergosta-5-ene-9,23-dione
  • (2S)-2α-[(1S)-2β-Methyl-2-(2-hydroxyethyl)-3β-[(1R,4R)-1,4,5-trimethyl-3-oxohexyl]cyclopentane-1β-yl]-6β-hydroxy-8aβ-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-one
  • ヘバルオール
  • Haebaruol
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