Chem
J-GLOBAL ID：201707009806544434   Nikkaji number：J3.629.062E

Neomacrophorin X

ネオマクロホリンX
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： C37H40O9
Molecular formula furigana： C37-H40-O9
Molecular weight： 628.718
InChI： InChI=1S/C37H40O9/c1-16-12-18-26(23(39)13-16)33(46)37-15-20-27(36(37,31(18)44)11-8-22(38)32(37)45)28(41)19(29(42)30(20)43)14-21-17(2)6-7-24-34(3,4)25(40)9-10-35(21,24)5/h8,11-13,21-22,24-25,32,38-40,42,45H,2,6-7,9-10,14-15H2,1,3-5H3/t21-,22+,24-,25+,32-,35+,36+,37+/m0/s1
InChI key： ZSZWRYTWPTULOO-MHRLZBQNSA-N
SMILES： Cc1cc(O)c2C(=O)[C@]34CC5=C(C(=O)C(=C(O)C5=O)C[C@H]5C(=C)CC[C@H]6C(C)(C)[C@H](O)CC[C@]56C)[C@]3(C=C[C@@H](O)[C@@H]4O)C(=O)c2c1
Systematic name  (3)：
  • (4bS,10aR,12R,13R)-2,9,12,13-テトラヒドロキシ-3-[[(1S,4aR,6R,8aR)-2-メチレン-5,5,8a-トリメチル-6-ヒドロキシデカリン-1-イル]メチル]-7-メチル-4b,10a-[1]ブテノ-1,4,4b,5,10,10a-ヘキサヒドロ-11H-ベンゾ[b]フルオレン-1,4,5,10-テトラオン
  • (1R,10S,18R,19R)-13-{[(1S,4aR,6R,8aR)-6-ヒドロキシ-5,5,8a-トリメチル-2-メチリデン-デカヒドロナフタレン-1-イル]メチル}-4,14,18,19-テトラヒドロキシ-6-メチルペンタシクロ[8.7.4.01,10.03,8.011,16]ヘンイコサ-3,5,7,11(16),13,20-ヘキサエン-2,9,12,15-テトラオン
  • (1R,10S,18R,19R)-13-{[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,14,18,19-tetrahydroxy-6-methylpentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11(16),13,20-hexaene-2,9,12,15-tetrone
Other name (3)：
  • (4bS,10aR,12R,13R)-2,9,12,13-Tetrahydroxy-3-[[(1S,4aR,6R,8aR)-2-methylene-5,5,8a-trimethyl-6-hydroxydecalin-1-yl]methyl]-7-methyl-4b,10a-[1]buteno-1,4,4b,5,10,10a-hexahydro-11H-benzo[b]fluorene-1,4,5,10-tetraone
  • ネオマクロホリンX
  • Neomacrophorin X
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