27178-51-4 (紫紫红素,Viopurpurin)

CAS号:
27178-51-4
中文名称:
紫紫红素
英文名称:
Viopurpurin
分子式:
C29H20O11
分子量:
544.462509155273

紫紫红素(27178-51-4)名称与标识符

名称

英文别名:
1H,8H-Pyrano[4''',3''':6'',7'']naphtho[2'',3'':4',5']furo[3',2':7,8]naphtho[2,3-c]pyran-1,8,10,15-tetrone,3,4,12,13-tetrahydro-6,9,17-trihydroxy-7-methoxy-3,12-dimethyl-, (3R,12R)-;(3R)-3,4,12,13-Tetrahydro-6,9,17-trihydroxy-7-methoxy-3α,12α-dimethyl-1H,8H-furo[2'',3'':6,7:4'',5'':7',8']dinaphtho[2,3-c:2',3'-c']dipyran-1,8,10,15-tetrone;1H,8H-Pyrano[4''',3''':6'',7'']naphtho[2'',3'':4',5']furo[3',2':7,8]naphtho[2,3-c]pyran-1,8,10,15-tetrone,3,4,12,13-tetrahydr;4'',5'':7',8']dinaphtho[2,3-c:2',3'-c']dipyran-1,8,10,15-tetrone,3,4,12,13-tetrahydro-6,9,17-trihydroxy-7-methoxy-3,12-dimethyl-, (3R,12R)-(9CI);4'',5'':7',8']dinaphtho[2,3-c:2',3'-c']dipyran-1,8,10,15-tetrone,3,4,12,13-tetrahydro-6,9,17-trihydroxy-7-methoxy-3,12-dimethyl-, (3R-cis)-;Viopurpurin (8CI);Viopurpurin;V6WWR8GWPT;Q27291607;

标识符

InChIKey:
FATRUFVHELUUPL-RKDXNWHRSA-N
Inchi:
1S/C29H20O11/c1-8-4-10-6-12-16(22(32)14(10)28(35)38-8)24(34)18-19-25(40-27(18)21(12)31)17-13(20(30)26(19)37-3)7-11-5-9(2)39-29(36)15(11)23(17)33/h6-9,30,32-33H,4-5H2,1-3H3/t8-,9-/m1/s1
SMILES:
O1C2C(C3C=C4C(C(=O)O[C@H](C)C4)=C(C=3C(C=2C2C(=C(C3C=C4C(C(=O)O[C@H](C)C4)=C(C=3C1=2)O)O)OC)=O)O)=O

紫紫红素(27178-51-4)物化性质

计算特性

  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 1
  • 重原子数量 : 40
  • 复杂度 : 1120
  • 疏水参数计算参考值(XlogP) : 1.006
  • 拓扑分子极性表面积 : 170

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