Chem
J-GLOBAL ID：200907009819319003   Nikkaji number：J39.981G

Candletoxin A

カンドルトキシンA
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： C35H44O9
Molecular formula furigana： C35-H44-O9
Molecular weight： 608.728
InChI： InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3
InChI key： RWBRLONUEAWHRE-UHFFFAOYSA-N
SMILES： CCC(C)C(=O)OCC1(C)C2C3C=C(COC(=O)C)CC4(O)C(C=C(C)C4=O)C3(O)C(C)CC12OC(=O)Cc1ccccc1
Systematic name  (3)：
  • ベンゼン酢酸3-(アセトキシメチル)-1,1a,1b,4,4a,5,7a,7b,8,9-デカヒドロ-4a,7b-ジヒドロキシ-1,6,8-トリメチル-1-[(2-メチル-1-オキソブトキシ)メチル]-5-オキソ-9aH-シクロプロパ[3,4]ベンゾ[1,2-e]アズレン-9a-イル
  • {8-[(アセチルオキシ)メチル]-1,6-ジヒドロキシ-4,12,15-トリメチル-5-オキソ-13-[(2-フェニルアセチル)オキシ]テトラシクロ[8.5.0.02,6.011,13]ペンタデカ-3,8-ジエン-12-イル}メチル 2-メチルブタノアート
  • {8-[(acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-12-yl}methyl 2-methylbutanoate
Other name (4)：
  • カンドルトキシンA
  • カンドレトキシンA
  • Candletoxin A
  • Benzeneacetic acid 3-(acetoxymethyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-[(2-methyl-1-oxobutoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester
CAS registry number： 64854-99-5
Regulation number (1)：
  • CY1575080
KEGG COMPOUND： C09068
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