98941-86-7 (b-D-吡喃葡萄糖苷,(3b)-豆甾醇-5-烯-3-基6-O-[1-脱氧-2-O-(1-氧代十六烷基)-D-肌醇-1-基]-(9CI),b-D-Glucopyranoside, (3b)-stigmast-5-en-3-yl6-O-[1-deoxy-2-O-(1-oxohexadecyl)-D-myo-inositol-1-yl]- (9CI))

CAS号:
98941-86-7
中文名称:
b-D-吡喃葡萄糖苷,(3b)-豆甾醇-5-烯-3-基6-O-[1-脱氧-2-O-(1-氧代十六烷基)-D-肌醇-1-基]-(9CI)
英文名称:
b-D-Glucopyranoside, (3b)-stigmast-5-en-3-yl6-O-[1-deoxy-2-O-(1-oxohexadecyl)-D-myo-inositol-1-yl]- (9CI)
分子式:
C57H100O12
分子量:
977.396719932556

b-D-吡喃葡萄糖苷,(3b)-豆甾醇-5-烯-3-基6-O-[1-脱氧-2-O-(1-氧代十六烷基)-D-肌醇-1-基]-(9CI)(98941-86-7)名称与标识符

名称

英文别名:
b-D-Glucopyranoside, (3b)-stigmast-5-en-3-yl6-O-[1-deoxy-2-O-(1-oxohexadecyl)-D-myo-inositol-1-yl]- (9CI);[2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohex;sitoindoside IV;beta-D-Glucopyranoside, (3-beta)-stigmast-5-en-3-yl 6-O-(2,3,4,5-tetrahydroxy-6-((1-oxohexadecyl)oxy)cyclohexyl)-, (1S-(1-alpha,2-beta,3-alpha,4-beta,5-alpha,6-alpha))-;DTXSID60912978;[2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate;98941-86-7;Sitoindoside-IV;3-(2''-O-palmitoyl-myo-inosityl-(1''-6')-glucopyranoside)sitosterol;beta-D-Glucopyranoside, (3beta)-stigmast-5-en-3-yl 6-O-(2,3,4,5-tetrahydroxy-6-((1-oxohexadecyl)oxy)cyclohexyl)-, (1S-(1alpha,2beta,3alpha,4beta,5alpha,6alpha))-;Sitosterol 3-(2''-O-palmitoyl-myo-inosityl-(1''-6'))-beta-D-glucopyranoside;stigmast-5-en-3-yl 6-o-[2-(hexadecanoyloxy)-3,4,5,6-tetrahydroxycyclohexyl]hexopyranoside;

标识符

InChIKey:
IWPRSBXDWFAINE-UHFFFAOYSA-N
Inchi:
1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-55,59-65H,8-24,26-34H2,1-7H3
SMILES:
O(C1C(C(C(C(COC2C(C(C(C(C2OC(CCCCCCCCCCCCCCC)=O)O)O)O)O)O1)O)O)O)C1CCC2(C)C(C1)=CCC1C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC21

b-D-吡喃葡萄糖苷,(3b)-豆甾醇-5-烯-3-基6-O-[1-脱氧-2-O-(1-氧代十六烷基)-D-肌醇-1-基]-(9CI)(98941-86-7)物化性质

实验特性

  • 折射率 : 1.554
  • 沸点 : 920.6°C at 760 mmHg
  • 闪点 : 242°C
  • 密度 : 1.15

计算特性

  • 精确分子量 : 976.721479
  • 氢键供体数量 : 7
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 27
  • 同位素质量 : 976.721479
  • 重原子数量 : 69
  • 复杂度 : 1580
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 20
  • 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) : 12.4
  • 拓扑分子极性表面积 : 196