Chem
J-GLOBAL ID:200907042411502354
Nikkaji number:J1.328.234J
Ingenol 3-angelate
インゲノール3-アンゲラート
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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:
C25 H34 O6
Molecular formula furigana:
C25-H34-O6
Molecular weight:
430.541
InChI:
InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16-,17-,18+,19-,21+,24+,25+/m1/s1
InChI key:
VDJHFHXMUKFKET-UXMMOKKRSA-N
SMILES:
C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C
Systematic name (4):
1aα,2,5,5a,6,9,10,10aα-オクタヒドロ-6β-(アンゲロイルオキシ)-5β,5aβ-ジヒドロキシ-4-(ヒドロキシメチル)-1,1,7,9α-テトラメチル-1H-2α,8aα-メタノシクロペンタ[a]シクロプロパ[e]シクロデセン-11-オン
(1aR,2R,8aS)-1,1,7,9α-テトラメチル-5β,5aβ,6β-トリヒドロキシ-4-(ヒドロキシメチル)-1aα,2,5,5a,6,9,10,10aα-オクタヒドロ-1H-2,8a-メタノシクロペンタ[a]シクロプロパ[e]シクロデセン-11-オン6-[(Z)-2-メチル-2-ブテノアート]
(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-ジヒドロキシ-7-(ヒドロキシメチル)-3,11,11,14-テトラメチル-15-オキソテトラシクロ[7.5.1.01,5 .010,12 ]ペンタデカ-2,7-ジエン-4-イル (2Z)-2-メチルブタ-2-エノアート
(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5 .010,12 ]pentadeca-2,7-dien-4-yl (2Z)-2-methylbut-2-enoate
Other name (4):
1aα,2,5,5a,6,9,10,10aα-Octahydro-6β-(angeloyloxy)-5β,5aβ-dihydroxy-4-(hydroxymethyl)-1,1,7,9α-tetramethyl-1H-2α,8aα-methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one
(1aR,2R,8aS)-1,1,7,9α-Tetramethyl-5β,5aβ,6β-trihydroxy-4-(hydroxymethyl)-1aα,2,5,5a,6,9,10,10aα-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one 6-[(Z)-2-methyl-2-butenoate]
インゲノール3-アンゲラート
Ingenol 3-angelate
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