Chem
J-GLOBAL ID：201207030099816629   Nikkaji number：J3.100.625B

Halichonadin K

ハリコナジンK
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： C40H65N3O5
Molecular formula furigana： C40-H65-N3-O5
Molecular weight： 667.976
InChI： InChI=1S/C40H65N3O5/c1-23(2)28-14-18-39(7)16-10-12-25(5)33(39)35(28)41-37(46)30-20-27(44)21-31(43(30)22-32(45)48-9)38(47)42-36-29(24(3)4)15-19-40(8)17-11-13-26(6)34(36)40/h23-24,27-31,33-36,44H,5-6,10-22H2,1-4,7-9H3,(H,41,46)(H,42,47)/t27-,28-,29?,30+,31-,33+,34+,35-,36?,39+,40+/m0/s1
InChI key： HSBQKXRZECLEDC-BCNKBQDOSA-N
SMILES： COC(=O)CN1[C@H](C[C@H](O)C[C@H]1C(=O)NC1C(CC[C@@]2(C)CCCC(=C)[C@H]12)C(C)C)C(=O)N[C@H]1[C@@H](CC[C@@]2(C)CCCC(=C)[C@H]12)C(C)C
Systematic name  (3)：
  • (2S)-2α,6α-ビス[[(1S,8aβ)-2α-イソプロピル-4aα-メチル-8-メチレンデカリン-1β-イル]カルバモイル]-4β-ヒドロキシピペリジン-1-酢酸メチル
  • メチル 2-[(2R,4S,6S)-2,6-ビス({[(1S,2S,4aR,8aS)-4a-メチル-8-メチリデン-2-(プロパン-2-イル)-デカヒドロナフタレン-1-イル]カルバモイル})-4-ヒドロキシピペリジン-1-イル]アセタート
  • methyl 2-[(2R,4S,6S)-2,6-bis({[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-yl]carbamoyl})-4-hydroxypiperidin-1-yl]acetate
Other name (3)：
  • (2S)-2α,6α-Bis[[(1S,8aβ)-2α-isopropyl-4aα-methyl-8-methylenedecalin-1β-yl]carbamoyl]-4β-hydroxypiperidine-1-acetic acid methyl ester
  • ハリコナジンK
  • Halichonadin K
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