256925-93-6 (a-L-阿拉伯吡喃糖苷,(3b,15a,16a,23R,24S)-25-(乙酰氧基)-16,23:16,24-二环氧-15-羟基-9,19-环羊毛甾烷-3-基,a-L-Arabinopyranoside, (3b,15a,16a,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl)

CAS号:
256925-93-6
中文名称:
a-L-阿拉伯吡喃糖苷,(3b,15a,16a,23R,24S)-25-(乙酰氧基)-16,23:16,24-二环氧-15-羟基-9,19-环羊毛甾烷-3-基
英文名称:
a-L-Arabinopyranoside, (3b,15a,16a,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl
分子式:
C37H58O10
分子量:
662.850432872772

a-L-阿拉伯吡喃糖苷,(3b,15a,16a,23R,24S)-25-(乙酰氧基)-16,23:16,24-二环氧-15-羟基-9,19-环羊毛甾烷-3-基(256925-93-6)名称与标识符

名称

英文别名:
a-L-Arabinopyranoside, (3b,15a,16a,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl;ACETYLCIMIGENOL ARABINOSIDE, 25-O-(SH);25-methoxy-3,6,9,12,15,18,21-heptaoxa-27-azabicyclo[21.3.1]heptacosa-1(27),23,25-triene-2,22-dione;25-methoxy-3,6,9,12,15,18,21-heptaoxa-27-azabicyclo< 21.3.1> heptacosa-1(27),23,25-triene-2,22-dione;3,6,9,12,15,18,21-Heptaoxa-27-azabicyclo[21.3.1]heptacosa-1(27),23,25-triene-2,22-dione, 25-methoxy-;CTK2G1871;alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-25-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanostan-3-yl;256925-93-6;DTXSID401273458;CHEBI:70248;25-O-ACETYLCIMIGENOL-3-O-.ALPHA.-L-ARABINOSIDE, (+)-;.ALPHA.-L-ARABINOPYRANOSIDE, (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-25-(ACETYLOXY)-16,23:16,24-DIEPOXY-15-HYDROXY-9,19-CYCLOLANOSTAN-3-YL;Q27138588;25-O-Acetylcimigenol-3-o-alpha-L-arabinoside;25-O-Acetylcimigenol-3-o-alpha-L-arabinoside (24S) (constituent of Black cohosh);25-O-ACETYLCIMIGENOL-3-O-.ALPHA.-L-ARABINOSIDE (24S) (CONSTITUENT OF BLACK COHOSH) [DSC];25-O-Acetylcimigenol-3-o-alpha-L-arabinoside (24S) (constituent of Black cohosh) [DSC];UNII-44DY6671OR;44DY6671OR;25-O-ACETYLCIMIGENOL 3-O-.ALPHA.-L-ARABINOSIDE;25-O-Acetylcimigenol-3-o-alpha-L-arabinoside, (+)-;2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate;25-O-Acetylcimigenol 3-o-alpha-L-arabinoside;25-O-ACETYLCIMIGENOL-3-O-.ALPHA.-L-ARABINOSIDE;

标识符

InChIKey:
NNFJPOSVDKIWPO-VYWUFNEXSA-N
Inchi:
1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
SMILES:
O1[C@H]2[C@@H](C(C)(C)OC(C)=O)O[C@]31[C@@H]([C@]1(C)[C@@](C)([C@H]3[C@H](C)C2)CC[C@@]23C[C@]42CC[C@@H](C(C)(C)[C@@H]4CC[C@H]31)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O

a-L-阿拉伯吡喃糖苷,(3b,15a,16a,23R,24S)-25-(乙酰氧基)-16,23:16,24-二环氧-15-羟基-9,19-环羊毛甾烷-3-基(256925-93-6)物化性质

计算特性

  • 精确分子量 : 662.40299804g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 5
  • 同位素质量 : 662.40299804g/mol
  • 重原子数量 : 47
  • 复杂度 : 1320
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 17
  • 不确定原子立构中心数量 : 0
  • 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) : 4.3
  • 拓扑分子极性表面积 : 144Ų