基本情報
- CAS
73622-22-7- 標準SMILES
COC1=C(Br)[C@H](O)C2(C=C1Br)CC(C(=O)NCC(O)COc1c(Br)cc(C(O)CNC(=O)C3=NOC4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)cc1Br)=NO2- InChIKey
TURTULDFIIAPTC-ALQWEBKASA-N- 分子式
- C31H30Br6N4O11
- 平均分子量
- 1,114 g/mol
- 単同位体質量
- 1,107.70113
名称と識別子
- 優先名称
- (6R)-7,9-Dibromo-N-[3-[2,6-dibromo-4-[2-[[(6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
- IUPAC
- (6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
- 英語名
- fistularin 3
- 分子式
- C31H30Br6N4O11
- 分子量
- 1114.01
名称と別名
11-epi-fistularin-3(6R)-7,9-Dibromo-N-[3-[2,6-dibromo-4-[2-[[(6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamideDTXSID90994404(10R)-7,9-Dibromo-N-[3-(2,6-dibromo-4-{2-[(10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamido]-1-hydroxyethyl}phenoxy)-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide7,9-Dibromo-N-[3-(2,6-dibromo-4-{2-[(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]-1-hydroxyethyl}phenoxy)-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamidefistularin 31-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[2-[[[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-10-hydroxy-8-methoxy-, (5S,10R)-
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 210 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 13
- 回転可能結合数
- 12
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 1,610
物理化学的性質
- 比重(密度)
- 2.19 · 2.19±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 10.66 · 10.66±0.70(Predicted)
関連反応
0 件
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化合物ノート
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