464-81-3 (Bufa-20,22-二烯内酯,16-(乙酰氧基)-3-[[8-[[(1S)-4-[(氨基亚氨基甲基)氨基]-1-羧丁基]氨基]-1,8-二氧代辛基]氧基]-14-羟基-(3b,5b,16b)-,Bufa-20,22-dienolide,16-(acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxy-,(3b,5b,16b)-)

CAS号:
464-81-3
中文名称:
Bufa-20,22-二烯内酯,16-(乙酰氧基)-3-[[8-[[(1S)-4-[(氨基亚氨基甲基)氨基]-1-羧丁基]氨基]-1,8-二氧代辛基]氧基]-14-羟基-(3b,5b,16b)-
英文名称:
Bufa-20,22-dienolide,16-(acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxy-,(3b,5b,16b)-
分子式:
C40H60N4O10
分子量:
756.925211906433

Bufa-20,22-二烯内酯,16-(乙酰氧基)-3-[[8-[[(1S)-4-[(氨基亚氨基甲基)氨基]-1-羧丁基]氨基]-1,8-二氧代辛基]氧基]-14-羟基-(3b,5b,16b)-(464-81-3)名称与标识符

名称

英文别名:
Bufa-20,22-dienolide,16-(acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxy-,(3b,5b,16b)-;bufotoxin;Bufa-20,22-dienolide,16-(acetyloxy)-3-[[8-[[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hyd;AKOS040750930;L30U3VAH5C;UNII-L30U3VAH5C;Regularo-bufotoxin;464-81-3;BUFOTOXIN [MI];5-beta-Bufa-20,22-dienolide, 3-beta,14,16-beta-trihydroxy-, 16-acetate, 3-N(sup 2)-esterwith N(sup 2)-(7-carboxyheptanoyl)-L-arginine;SCHEMBL3412208;(3.BETA.,5.BETA.,16.BETA.)-16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXYBUFA-20,22-DIENOLIDE;ARGININE, N2-(7-CARBOXYHEPTANOYL)-, N2->3-ESTER WITH 3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE, L-;Vulgarobufotoxin;BRN 0077579;5-BETA-BUFA-20,22-DIENOLIDE, 3-BETA,14,16-BETA-TRIHYDROXY-, 16-ACETATE, 3-N(SUP 2)-ESTERWITH N(SUP 2)-(7- CARBOXYHEPTANOYL)-L-ARGININE;4-18-00-02557 (Beilstein Handbook Reference);Bufotalin 3-suberoylarginine ester;BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-;(8-(((3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-8-oxooctanoyl)-L-arginine;(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;DTXSID20963567;N~2~-(8-{[16-(Acetyloxy)-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-1-hydroxy-8-oxooctylidene)arginine;

标识符

InChIKey:
HDTHCLKLBSPBIS-JBXNKDOXSA-N
Inchi:
1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28+,29-,30+,31+,35+,38+,39-,40+/m1/s1
SMILES:
O[C@]12C[C@@H]([C@H](C3=COC(C=C3)=O)[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@H]3CC[C@@H]21)OC(CCCCCCC(N[C@H](C(=O)O)CCC/N=C(\N)/N)=O)=O)OC(C)=O

Bufa-20,22-二烯内酯,16-(乙酰氧基)-3-[[8-[[(1S)-4-[(氨基亚氨基甲基)氨基]-1-羧丁基]氨基]-1,8-二氧代辛基]氧基]-14-羟基-(3b,5b,16b)-(464-81-3)物化性质

实验特性

  • 折射率 : 1.629

计算特性

  • 精确分子量 : 756.430944
  • 氢键供体数量 : 5
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 18
  • 同位素质量 : 756.430944
  • 重原子数量 : 54
  • 复杂度 : 1530
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 3
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 4
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 230

Bufa-20,22-二烯内酯,16-(乙酰氧基)-3-[[8-[[(1S)-4-[(氨基亚氨基甲基)氨基]-1-羧丁基]氨基]-1,8-二氧代辛基]氧基]-14-羟基-(3b,5b,16b)-(464-81-3)安全信息

Bufa-20,22-二烯内酯,16-(乙酰氧基)-3-[[8-[[(1S)-4-[(氨基亚氨基甲基)氨基]-1-羧丁基]氨基]-1,8-二氧代辛基]氧基]-14-羟基-(3b,5b,16b)-(464-81-3)相关文献