15399-43-6 ((4aS)-3c,4t,5t,6t,10c-五羟基-2,2,6at,6bc,9,9,12ac-七甲基-4ar-羟甲基-(8atH,12btH,14bcH)-Delta14-二十氢吡啶,(4aS)-3c,4t,5t,6t,10c-Pentahydroxy-2,2,6at,6bc,9,9,12ac-heptamethyl-4ar-hydroxymethyl-(8atH,12btH,14bcH)-Delta14-eicosahydro-picen)

CAS号:
15399-43-6
中文名称:
(4aS)-3c,4t,5t,6t,10c-五羟基-2,2,6at,6bc,9,9,12ac-七甲基-4ar-羟甲基-(8atH,12btH,14bcH)-Delta14-二十氢吡啶
英文名称:
(4aS)-3c,4t,5t,6t,10c-Pentahydroxy-2,2,6at,6bc,9,9,12ac-heptamethyl-4ar-hydroxymethyl-(8atH,12btH,14bcH)-Delta14-eicosahydro-picen
分子式:
C30H50O6
分子量:
506.714410305023
植物源:

(4aS)-3c,4t,5t,6t,10c-五羟基-2,2,6at,6bc,9,9,12ac-七甲基-4ar-羟甲基-(8atH,12btH,14bcH)-Delta14-二十氢吡啶(15399-43-6)名称与标识符

名称

英文别名:
(4aS)-3c,4t,5t,6t,10c-Pentahydroxy-2,2,6at,6bc,9,9,12ac-heptamethyl-4ar-hydroxymethyl-(8atH,12btH,14bcH)-Delta14-eicosahydro-picen;Oleanen-(12)-hexol-(3beta,15alpha,16alpha,21beta,22alpha,28);Pittosapogenin;R1-barrigenol;R1-Barrigenol (3beta,15alpha,16alpha,21beta,22alpha,28-Hexahydroxy-oleanen-(12));(4aS)-3c,4t,5t,6t,10c-Pentahydroxy-2,2,6at,6bc,9,9,12ac-heptamethyl-4ar-hydroxymethyl-(8atH,12btH,14bcH)-Delta14-eicosahydro-;Barrigenol R1;Giganteumgenin N;Proschiwalligenin PB2;Olean-12-ene-3β,15α,16α,21β,22α,28-hexol;5α-Olean-12-ene-3β,15α,16α,21β,22α,28-hexol;15399-43-6;(3R,4R,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol;CHEMBL520888;

标识符

InChIKey:
DZVVEETZRZUXLI-RVWOYFKVSA-N
Inchi:
1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3/t17-,18-,19+,20-,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1
SMILES:
O[C@H]1[C@H]([C@@]2(CO)[C@H]([C@@H](C(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C)O)O)O)O

(4aS)-3c,4t,5t,6t,10c-五羟基-2,2,6at,6bc,9,9,12ac-七甲基-4ar-羟甲基-(8atH,12btH,14bcH)-Delta14-二十氢吡啶(15399-43-6)物化性质

计算特性

  • 精确分子量 : 506.36073931g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 1
  • 同位素质量 : 506.36073931g/mol
  • 重原子数量 : 36
  • 复杂度 : 944
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 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) : 4.845
  • 拓扑分子极性表面积 : 121Ų

(4aS)-3c,4t,5t,6t,10c-五羟基-2,2,6at,6bc,9,9,12ac-七甲基-4ar-羟甲基-(8atH,12btH,14bcH)-Delta14-二十氢吡啶(15399-43-6)相关文献