Chem
J-GLOBAL ID：200907018546881578   Nikkaji number：J16.203E

Ajugasterone C

アジュガステロンC
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： C27H44O7
Molecular formula furigana： C27-H44-O7
Molecular weight： 480.642
InChI： InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1
InChI key： LQGNCUXDDPRDJH-UKTRSHMFSA-N
SMILES： CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
Systematic name  (3)：
  • (22R)-2β,3β,11α,14,20,22-ヘキサヒドロキシ-5β-コレスタ-7-エン-6-オン
  • (1S,3aS,5aR,7R,8S,9aR,9bR,10R,11aR)-1-[(2R,3R)-2,3-ジヒドロキシ-6-メチルヘプタン-2-イル]-3a,7,8,10-テトラヒドロキシ-9a,11a-ジメチル-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-5-オン
  • (1S,3aS,5aR,7R,8S,9aR,9bR,10R,11aR)-1-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3a,7,8,10-tetrahydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
Other name (3)：
  • アジュガステロンC
  • Ajugasterone C
  • (22R)-2β,3β,11α,14,20,22-Hexahydroxy-5β-cholest-7-en-6-one
CAS registry number： 23044-80-6
KEGG COMPOUND： C08811
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