13929-35-6 (利福霉素B,Rifamycin B)

CAS号:
13929-35-6
中文名称:
利福霉素B
英文名称:
Rifamycin B
分子式:
C39H49NO14
分子量:
755.804672956467

利福霉素B(13929-35-6)名称与标识符

名称

中文别名:
利福霉素B;4-(1H-咪唑-2-基)-苯胺;5-氨基-3-氟-2-吡啶甲腈;利福霉素B EP标准品;利福昔明EP杂质B;利福昔明杂质B;乙酸利福霉素;
英文别名:
Rifamycin B;Rifamycin, 4-O-(carboxymethyl)-;cellotetraose;O4-carboxymethyl-rifamycin;Rifamycin impurity A;rifamycin-B;rifomycin-B;C01848;Nacimycin;Nancimycin;Rifomycin B;NCI-145-604;Rifaximin EP Impurity B;Rifaximin impurity B (EP);4-O-(Carboxymethyl)rifamycin;Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate;NSC-145604;DTXSID901037384;2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid;EINECS 237-697-8;SCHEMBL437936;((2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(ACETYLOXY)-5,6,17,19-TETRAHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA(1,11,13)TRIENAZANO)NAPHTHO(2,1-B)FURAN-9-YL)ACETIC ACID;AKOS030489430;J-007262;RIFAXIMIN IMPURITY B [EP IMPURITY];8DDB535DJI;NSC 145604;RIFAMYCIN B [MI];Q27102689;UNII-8DDB535DJI;RIFAMYCIN SODIUM IMPURITY A [EP IMPURITY];CHEBI:17876;13929-35-6;2-(acetoxy-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl)oxyacetic acid;[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid;LMPK05000003;NCI 145-604;((2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca(1,11,13)trienoimino)naphtho(2,1-b)furan-9-yloxy)acetic acid;RIFAMYCIN SODIUM IMPURITY A (EP IMPURITY);STL564327;Rifomycin B (6CI);RIFAXIMIN IMPURITY B (EP IMPURITY);o[2,1-b]furan-9-yl]oxy}acetic acid;2-(((7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo(23.3.1.14,7.05,28)triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl)oxy)acetic acid;{[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphth;SQTCRTQCPJICLD-KTQDUKAHSA-N;

标识符

InChIKey:
SQTCRTQCPJICLD-KTQDUKAHSA-N
Inchi:
1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
SMILES:
O(C(C)=O)[C@@H]1[C@H](C)[C@H](C=CO[C@]2(C)C(C3C4C(=CC(=C(C=4C(=C(C)C=3O2)O)O)NC(C(C)=CC=C[C@H](C)[C@@H]([C@@H](C)[C@H]([C@H]1C)O)O)=O)OCC(=O)O)=O)OC |c:34,t:8,36|

利福霉素B(13929-35-6)物化性质

实验特性

  • LogP : 4.64990
  • PSA : 227.61000
  • 折射率 : 1.5350 (estimate)
  • 沸点 : 730.16°C (rough estimate)
  • 熔点 : 300° (dec 160-164°)
  • 蒸气压 : 0.0±0.3 mmHg at 25°C
  • 闪点 : 535.3±34.3 °C
  • 比旋光度 : D20 -11° (methanol)
  • 密度 : 1.2421 (rough estimate)

计算特性

  • 精确分子量 : 755.31500
  • 氢键供体数量 : 6
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 6
  • 同位素质量 : 755.315
  • 重原子数量 : 54
  • 复杂度 : 1460
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 3
  • 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) : 4.8
  • 拓扑分子极性表面积 : 228A^2

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利福霉素B(13929-35-6)参考资料

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