Chem
J-GLOBAL ID：201007042292970604   Nikkaji number：J2.779.792J

Solacapine

ソラカピン
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： C27H48N2O2
Molecular formula furigana： C27-H48-N2-O2
Molecular weight： 432.693
InChI： InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1
InChI key： SSDNUGHQUZHHEE-YGUMODFPSA-N
SMILES： C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1NC[C@H](C)C[C@@H]1O
Systematic name  (3)：
  • (22R,25β)-3β-アミノ-16,28-セコ-5α-ソラニダン-16α,23β-ジオール
  • (2R,3S,5R)-2-[(1S)-1-[(1R,2R,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-アミノ-2-ヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]エチル]-5-メチルピペリジン-3-オール
  • (2R,3S,5R)-2-[(1S)-1-[(1R,2R,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-amino-2-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethyl]-5-methylpiperidin-3-ol
Other name (3)：
  • (22R,25β)-3β-Amino-16,28-seco-5α-solanidane-16α,23β-diol
  • Solacapine
  • ソラカピン
CAS registry number： 63785-22-8
KEGG COMPOUND： C10818
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