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Bishomopalytoxin

HCID 178974170
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

標準SMILES
C=C(/C=C\C[C@@H](O)[C@@H](O)[C@H](O)C/C=C/C=C\[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@H]([C@H](O)[C@H](O)CC[C@H](O)/C=C/[C@H](C)[C@@H](O)C[C@]3(O)O[C@H](C[C@@H](O)CCCCCCC[C@@]45C[C@@H](C)C[C@@](C)(O4)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]4O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)C[C@@H](C)[C@H](O)C(O)=N/C=C/C(O)=NCCCCCO)[C@H](O)[C@@H](O)[C@@H]4O)O5)[C@H](O)[C@@H](O)[C@H]3O)C[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]1O[C@H](/C=C\[C@@H](O)[C@H](O)C[C@@H]2C[C@@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](CN)C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
LJQIHGIMMFWMEN-VXCGPZBCSA-N
分子式
C131H227N3O54
平均分子量
2,708.2 g/mol
単同位体質量
2,706.51089374

概要

Bishomopalytoxin is a terpene glycoside.

名称と識別子

優先名称
Bishomopalytoxin
IUPAC
(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(5-hydroxypentylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

名称と別名

BishomopalytoxinRefChem:120403(2S,3R,5R,6E,8R,9S)-10-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-11-(((1R,3S,5S,7R)-5-((8S)-9-((2R,3R,4R,5R,6S)-6-((2S,3S,4E,6S,9R,10R)-10-((2S,4R,5S,6R)-6-((2R,3R)-4-((2R,3S,4R,5R,6S)-6-((2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-(((2R,3R,4R,5S,6R)-6-((1Z,3R,4R)-5-((1S,3R,5R,7R)-7-(2-((2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl)ethyl)-2,6-dioxabicyclo(3.2.1)octan-3-yl)-3,4-dihydroxypent-1-en-1-yl)-3,4,5-trihydroxyoxan-2-yl)methyl)-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl)-3,4,5-trihydroxyoxan-2-yl)-2,3-dihydroxybutyl)-4,5-dihydroxyoxan-2-yl)-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl)-3,4,5,6-tetrahydroxyoxan-2-yl)-8-hydroxynonyl)-1,3-dimethyl-6,8-dioxabicyclo(3.2.1)octan-7-yl)methyl)-1,2,3,4,5-pentahydroxydodecyl)-3,4,5-trihydroxyoxan-2-yl)-2,5,8,9-tetrahydroxy-N-((1E)-2-((5-hydroxypentyl)-C-hydroxycarbonimidoyl)eth-1-en-1-yl)-3,7-dimethyldec-6-enim

物性

構造計算による物性

XLogP
-5.9
極性表面積
1,030 Ų
水素結合供与体数
45
水素結合受容体数
55
回転可能結合数
82
重原子数
188
形式電荷
0
複雑度
5,290

関連反応

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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(5-hydroxypentyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enim
(E,2S,3R,5R,8R,9S)-10-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-12-((1R,3S,5S,7R)-5-((8S)-9-((2R,3R,4R,5R,6S)-6-((E,2S,3S,6S,9R,10R)-10-((2S,4R,5S,6R)-6-((2R,3R)-4-((2R,3S,4R,5R,6S)-6-((2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-((2R,3R,4R,5S,6R)-6-((Z,3R,4R)-5-((1S,3R,5R,7R)-7-(2-((2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl)ethyl)-2,6-dioxabicyclo(3.2.1)octan-3-yl)-3,4-dihydroxypent-1-enyl)-3,4,5-trihydroxyoxan-2-yl)-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl)-3,4,5-trihydroxyoxan-2-yl)-2,3-dihydroxybutyl)-4,5-dihydroxyoxan-2-yl)-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl)-3,4,5,6-tetrahydroxyoxan-2-yl)-8-hydroxynonyl)-1,3-dimethyl-6,8-dioxabicyclo(3.2.1)octan-7-yl)-1,2,3,4,5-pentahydroxy-11-methyldodecyl)-3,4,5-trihydroxyoxan-2-yl)-2,5,8,9-tetrahydroxy-N-((E)-3-(5-hydroxypentylamino)-3-oxoprop-1-enyl)-3,7-dimethyldec-6-enamide
(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(5-hydroxypentylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
CHEBI:221680

データベース識別子

ChEBI
CHEBI:221680