20485-01-2 (乙酰珠囊壳素,8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-7,15-dione,5,13-bis(acetyloxy)-5,5a,13,13a-tetrahydro-, (5S,5aS,7aR,13S,13aS,15aR)-)

CAS号:
20485-01-2
中文名称:
乙酰珠囊壳素
英文名称:
8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-7,15-dione,5,13-bis(acetyloxy)-5,5a,13,13a-tetrahydro-, (5S,5aS,7aR,13S,13aS,15aR)-
分子式:
C22H20N2O8S2
分子量:
504.532803535461

乙酰珠囊壳素(20485-01-2)名称与标识符

名称

中文别名:
乙酰珠囊壳素;
英文别名:
8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-7,15-dione,5,13-bis(acetyloxy)-5,5a,13,13a-tetrahydro-, (5S,5aS,7aR,13S,13aS,15aR)-;8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-7,15-dione,5,13-bis(acetyloxy)-5,5a,13,13a;Acetylaranotin;(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0~1,14~.0~3,12~.0~4,10~.0~15,21~]tetracosa-6,9,17,20-tetraene-5,16-diyl diacetate;VPJ3BS923N;(16-acetyloxy-2, 13-dioxo-8, 19-dioxa-23, 24-dithia-3, 14-diazahexacyclo[10.10.2.01, 14.03, 12.04, 10.015, 21]tetracosa-6, 9, 17, 20-tetraen-5-yl) acetate;LL-S 88;8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino(3',4':4,5)-pyrrolo(1,2-a:1',2'-d)pyrazine-7,15-dione, 5,5a,13,13a-tetrahydro-5,13-dihydroxy-, diacetate (ester);DTXSID00942658;CHEBI:219971;7,15-Dioxo-5,5a,13,13a-tetrahydro-7H,8H,15H,16H-7a,15a-epidithiobisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl diacetate;(16-acetyloxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl) acetate;BRN 0600565;UNII-VPJ3BS923N;Antibiotic LL-S-88-A;LL-S-88-A;20485-01-2;8H,16H-7A,15A-EPIDITHIO-7H,15H-BISOXEPINO(3',4':4,5)PYRROLO(1,2-A:1',2'-D)PYRAZINE-7,15-DIONE, 5,13-BIS(ACETYLOXY)-5,5A,13,13A-TETRAHYDRO-, (5S,5AS,7AR,13S,13AS,15AR)-;(-)-ACETYLARANOTIN;ACETYLARANOTIN [MI];LL-S88.ALPHA.;AKOS040750094;SCHEMBL10340045;A21101 II;

标识符

InChIKey:
OHTZNUUGYPDWEB-UHFFFAOYSA-N
Inchi:
1S/C22H20N2O8S2/c1-11(25)31-15-3-5-29-9-13-7-21-20(28)24-18-14(10-30-6-4-16(18)32-12(2)26)8-22(24,34-33-21)19(27)23(21)17(13)15/h3-6,9-10,15-18H,7-8H2,1-2H3
SMILES:
S1C23C(N4C5C(C=COC=C5CC4(C(N2C2C(C=COC=C2C3)OC(C)=O)=O)S1)OC(C)=O)=O

乙酰珠囊壳素(20485-01-2)物化性质

实验特性

  • 折射率 : 1.731
  • 沸点 : 814.8°Cat760mmHg
  • 闪点 : 446.6°C
  • 密度 : 1.65

计算特性

  • 精确分子量 : 504.066
  • 氢键供体数量 : 0
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 4
  • 同位素质量 : 504.066
  • 重原子数量 : 34
  • 复杂度 : 1060
  • 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 : 6
  • 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) : -0.8
  • 拓扑分子极性表面积 : 162Ų

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