362472-81-9 (奥克巴胺IV,Withanoside IV)

CAS号:
362472-81-9
中文名称:
奥克巴胺IV
英文名称:
Withanoside IV
分子式:
C40H62O15
分子量:
782.911294460297

奥克巴胺IV(362472-81-9)名称与标识符

名称

中文别名:
奥克巴胺IV;WithanosideIV USP标准品;奥克巴胺IV(P);烟草酯IV;盐酸奥克巴胺IV;盐酸奥克巴胺IV标准品对照品;
英文别名:
Withanoside IV;WITHANOSIDE IV(P);WITHANOSIDE IV(SH)(NEW);(1α,3β,22R)-3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-1,22,27-trihydroxy-ergosta-5,24-dien-26-oic acid δ-lactone;362472-81-9;UNII-156GUP486T;WITHANOSIDE IV [USP-RS];156GUP486T;Withanoside IV, analytical standard;Q27251700;(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one;Withanoside iv, (+)-;DTXSID40746874;AKOS040762510;Ergosta-5,24-dien-26-oic acid, 3-((6-o-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,22,27-trihydroxy-, sigma-lactone, (1alpha,3beta,22R)-;(1alpha,3beta,22R)-1,26-Dihydroxy-27-oxo-22,27-epoxyergosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside;Withanoside IV, United States Pharmacopeia (USP) Reference Standard;SCHEMBL16365858;ERGOSTA-5,24-DIEN-26-OIC ACID, 3-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1,22,27-TRIHYDROXY-, .SIGMA.-LACTONE, (1.ALPHA.,3.BETA.,22R)-;(+)-Withanoside IV;FS-10672;(2R)-2-((1S)-1-((1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one;WITHANOSIDE IV (CONSTITUENT OF ASHWAGANDHA ROOT);G91236;WITHANOSIDEIV;CHEBI:231688;WITHANOSIDE IV (USP-RS);

标识符

MDL:
MFCD09264637
InChIKey:
VUQQGHSDHGOYRH-IFUSOADVSA-N
Inchi:
1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
SMILES:
O[C@H]1C[C@@H](CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]43)[C@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O

奥克巴胺IV(362472-81-9)物化性质

实验特性

  • 溶解度 : Pyridine (Slightly)
  • 密度 : 1.43

计算特性

  • 精确分子量 : 782.40887127g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 9
  • 同位素质量 : 782.40887127g/mol
  • 重原子数量 : 55
  • 复杂度 : 1470
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 20
  • 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) : 1
  • 拓扑分子极性表面积 : 245Ų

奥克巴胺IV(362472-81-9)安全信息

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