119902-17-9 (杠柳苷F,Periplocoside F)

CAS号:
119902-17-9
中文名称:
杠柳苷F
英文名称:
Periplocoside F
分子式:
C63H104O23
分子量:
1229.4860830307

杠柳苷F(119902-17-9)名称与标识符

名称

英文别名:
2-[6-[6-[6-[7-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5];b-D-ribo-Hexopyranoside,(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-7'-[[(3b,20S)-3,17-dihydroxypregn-5-en-20-yl]oxy]octahydro-4-methoxy-;periplocoside F;4)-O-2,6-dideoxy-3-O-methyl-b-D-ribo-hexopyranosyl-(1®7'-(((3beta,20S)-3,17-dihydroxypregn-5-en-20-yl)oxy)octahydro-4-methoxy-6,9'-dimethylspiro(2H-pyran-2,3'(4'H)-(7H)pyrano(3,4-c)(1,2,5)trioxepin)-5-yl O-6-deoxy-3-O-methyl-beta-D-galactopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-Hexopyranoside (3'S-(3'alpha(4S*,5S*,6S*),5'abeta,7'alpha,9'alpha,9'aalpha))-;b-D-ribo-Hexopyranoside,(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-7'-[[(3b,20S)-3,17-dihydroxypregn-5-en-20-yl]oxy]octahydro-4-methoxy-6,9'-dimethylspiro[2H-pyran-2,3'(4'H)-[7H]pyrano[3,4-c][1,2,5]trioxepin]-5-ylO-6-deoxy-3-O-methyl-b-D-galactopyranosyl-(1®beta-D-ribo;119902-17-9;

标识符

InChIKey:
LLEJLRLCWJHVHW-UHFFFAOYSA-N
Inchi:
1S/C63H104O23/c1-30-51(65)58(72-14)52(66)59(78-30)83-55-33(4)76-49(26-44(55)70-12)81-53-31(2)74-48(24-42(53)68-10)80-54-32(3)75-50(25-43(54)69-11)82-56-35(6)84-62(28-46(56)71-13)29-73-45-27-47(77-34(5)57(45)85-86-62)79-36(7)63(67)22-19-41-39-16-15-37-23-38(64)17-20-60(37,8)40(39)18-21-61(41,63)9/h15,30-36,38-59,64-67H,16-29H2,1-14H3
SMILES:
OC1(C(C)OC2CC3C(C(C)O2)OOC2(CC(C(C(C)O2)OC2CC(C(C(C)O2)OC2CC(C(C(C)O2)OC2CC(C(C(C)O2)OC2C(C(C(C(C)O2)O)OC)O)OC)OC)OC)OC)CO3)CCC2C3CC=C4CC(CCC4(C)C3CCC21C)O

杠柳苷F(119902-17-9)物化性质

实验特性

  • PSA : 256.29
  • 折射率 : 1.563
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.3±0.1 g/cm3

计算特性

  • 精确分子量 : 1228.69702
  • 氢键供体数量 : 4
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 16
  • 同位素质量 : 1228.69683956 g/mol
  • 重原子数量 : 86
  • 复杂度 : 2270
  • 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 : 33
  • 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) : 4.1
  • 拓扑分子极性表面积 : 256
  • 分子量 : 1229.5

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杠柳苷F(119902-17-9)参考资料

Reaxys RN:
PubChem CID: