96574-03-7 ((3beta,5xi)-3-hydroxylanosta-8,24-dien-21-al,(2R)-2-[(3S,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enal)

CAS号:
96574-03-7
中文名称:
(3beta,5xi)-3-hydroxylanosta-8,24-dien-21-al
英文名称:
(2R)-2-[(3S,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enal
分子式:
C30H48O2
分子量:
440.700929641724

(3beta,5xi)-3-hydroxylanosta-8,24-dien-21-al(96574-03-7)名称与标识符

名称

英文别名:
(3beta,5xi)-3-hydroxylanosta-8,24-dien-21-al;(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enal;3beta-Hydroxylanosta-8,24-diene-21-al;(3β)-3-Hydroxylanosta-8,24-dien-21-al (ACI);3β-Hydroxylanosta-8,24-dien-21-al;3β-Hydroxylanosta-8,24-diene-21-al;SCHEMBL20602106;CHEBI:206607;CHEMBL515510;3beta-hydroxy-lanosta-8,24-dien-21-al;HY-N10390;(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enal;(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enal;3;A-Hydroxylanosta-8,24-dien-21-al;CS-0498898;FS-7700;E89037;3-Hydroxylanosta-8,24-dien-21-al;(2R)-2-[(1R,3aR,7S,9aS,11aR)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enal;DTXSID90914445;(2R)-2-((3S,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-heptenal;DA-69946;96574-03-7;

标识符

InChIKey:
BDXXTCGLJBYHHM-ILLHTMCHSA-N
Inchi:
1S/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1
SMILES:
C[C@@]12CC[C@H]([C@H](C=O)CC/C=C(\C)/C)[C@@]1(C)CCC1[C@]3(CC[C@H](O)C(C)(C)[C@@H]3CCC2=1)C

(3beta,5xi)-3-hydroxylanosta-8,24-dien-21-al(96574-03-7)物化性质

实验特性

  • 折射率 : 1.536
  • 沸点 : 529.2°C at 760 mmHg
  • 闪点 : 223.4°C
  • 颜色与性状 : Powder
  • 密度 : 1.02

计算特性

  • 精确分子量 : 440.365430770g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 5
  • 同位素质量 : 440.365430770g/mol
  • 重原子数量 : 32
  • 复杂度 : 815
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 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) : 7.4
  • 拓扑分子极性表面积 : 37.3

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