118525-49-8 (b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-,b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-b-D-glucopyranuronosyl-)

CAS号:
118525-49-8
中文名称:
b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-
英文名称:
b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-b-D-glucopyranuronosyl-
分子式:
C42H62O15
分子量:
806.932694911957

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-(118525-49-8)名称与标识符

名称

英文别名:
b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-b-D-glucopyranuronosyl-;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyox;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;beta-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-b-D-glucopyranuronosyl-;3VCU7FL2GT;Olean-11,13(18)-diene-3beta-ol-30-oic acid 3-O-beta-D-glucuronopyranosyl-(1-2)beta-D-glucuronopyranoside;118525-49-8;30-Noroleanane, b-D-glucopyranosiduronic acid deriv.;Licoricesaponin C2;CHEBI:191419;.beta.-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-b-D-glucopyranuronosyl-;Saponin C2, from licorice;Olean-11,13(18)-diene-3.beta.-ol-30-oic acid 3-O-.beta.-D-glucuronopyranosyl- (1->2).beta.-D-glucuronopyranoside;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;Licorice saponin C2;UNII-3VCU7FL2GT;LICORICE-SAPONIN C2;beta-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-beta-D-glucopyranuronosyl-;(3beta,20beta)-20-CARBOXY-30-NOROLEANA-11,13(18)-DIEN-3-YL 2-O-beta-D-GLUCOPYRANURONOSYL-beta-D-GLUCOPYRANOSIDURONIC ACID;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-20-CARBOXY-30-NOROLEANA-11,13(18)-DIEN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-;DTXSID701315863;11-DEOXO-11,13-GLYCYRRHIZINDIENE;CHEMBL3809022;(3.BETA.,20.BETA.)-20-CARBOXY-30-NOROLEANA-11,13(18)-DIEN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID;AKOS040752569;

标识符

InChIKey:
WPDHECQXVOACTR-KSHPUXFISA-N
Inchi:
1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
SMILES:
O([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@@](C(=O)O)(C)CC5=C4C=C[C@@H]32)C1(C)C

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-(118525-49-8)物化性质

实验特性

  • 折射率 : 1.624
  • 沸点 : 951.2°Cat760mmHg
  • 闪点 : 282.4°C
  • 颜色与性状 : Solid powder
  • 密度 : 1.41

计算特性

  • 精确分子量 : 806.409
  • 氢键供体数量 : 8
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 7
  • 同位素质量 : 806.409
  • 重原子数量 : 57
  • 复杂度 : 1710
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 18
  • 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) : 4.5
  • 拓扑分子极性表面积 : 250Ų

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-(118525-49-8)安全信息

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-(118525-49-8)相关文献

b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-30-诺罗拉那-11,13(18)-二烯-3-基2-O-b-D-吡喃葡萄糖基-(118525-49-8)参考资料

Reaxys RN:
PubChem CID: