191729-44-9 (通关藤苷I,Tenacissoside I)

CAS号:
191729-44-9
中文名称:
通关藤苷I
英文名称:
Tenacissoside I
分子式:
C44H62O14
分子量:
814.954695224762
简介:
Tenacissoside I 是一种来自 Marsdenia tenacissima 的 C21 甾体,在 M. tenacissima 含量较高。
植物源:

通关藤苷I(191729-44-9)名称与标识符

名称

中文别名:
通关藤苷I;通关藤皂苷I;甲基吲哚-3-乙酸盐;通关藤苷H;通关藤苷I(标准品);TENACISSOSIDE I 通关藤苷I;通关藤苷I(对照品);
英文别名:
Tenacissoside I;(1R,3aR,4aS,6aS,8S,10aS,10bS,11S,12S,12aS)-12-acetoxy-1-acetyl-8-(((2R,4R,5R,6R)-5-(((2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10a,12a-dimethyltetradecahydro-1H-cyclopenta[1,2]phenanthro[1,10a-b]oxiren-11-yl benzoate;Tenacissimoside B;(3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(Acetyloxy)-11-(benzoyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabino-hexopyranosyl]oxy]-8,14-epoxypregnan-20-one;[ "Tenacissimoside B" ];Teacissoside I;[(1S,3R,6S,7S,10R,11S,16R)-6-Acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy;AC-34826;191729-44-9;s9030;CS-0018623;[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate;MS-31510;CCG-270509;AKOS032962481;Pregnan-20-one, 12-(acetyloxy)-11-(benzoyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabino-hexopyranosyl]oxy]-8,14-epoxy-, (3beta,5alpha,11alpha,12beta,14beta,17alpha)-;HY-N2102;(-)-Tenacissoside I;(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0(1),(3).0(3),?.0(1)(1),(1)?]octadecan-9-yl benzoate;((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-((2R,4R,5R,6R)-5-((2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-7,11-dimethyl-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-9-yl) benzoate;

标识符

InChIKey:
HXIHLBDNTFYMIC-ROIFRVDESA-N
Inchi:
1S/C44H62O14/c1-22(45)29-16-19-44-42(29,6)38(54-25(4)46)36(56-39(49)26-12-10-9-11-13-26)37-41(5)17-15-28(20-27(41)14-18-43(37,44)58-44)55-31-21-30(50-7)34(24(3)52-31)57-40-33(48)35(51-8)32(47)23(2)53-40/h9-13,23-24,27-38,40,47-48H,14-21H2,1-8H3/t23-,24-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,40+,41+,42+,43+,44-/m1/s1
SMILES:
O1[C@@]23CC[C@H]4C[C@H](CC[C@]4(C)[C@H]2[C@@H]([C@H]([C@]2(C)[C@H](C(C)=O)CC[C@]132)OC(C)=O)OC(C1C=CC=CC=1)=O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O)OC)O)OC

通关藤苷I(191729-44-9)物化性质

实验特性

  • LogP : 4.28870
  • PSA : 178.04000
  • 沸点 : 850.8±65.0 °C at 760 mmHg
  • 熔点 : No data available
  • 闪点 : 247.2±27.8 °C
  • 颜色与性状 : Powder
  • 密度 : 1.30

计算特性

  • 精确分子量 : 814.41400
  • 氢键供体数量 : 2
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 12
  • 同位素质量 : 814.41395665 g/mol
  • 重原子数量 : 58
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 15
  • 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) : 3.5
  • 拓扑分子极性表面积 : 178
  • 分子量 : 815.0