4564-87-8 (卡波霉素,Carbomycin A)

CAS号:
4564-87-8
中文名称:
卡波霉素
英文名称:
Carbomycin A
分子式:
C42H67NO16
分子量:
841.978494882584

卡波霉素(4564-87-8)名称与标识符

名称

中文别名:
卡波霉素;洛非帕明;
英文别名:
Leucomycin V,9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate),(12S,13S)-;Carbomycin;10-Hexadecenoic acid, 5-[[4-(diemthylamino)tetrahydro-3-hydroxy-6-methyl-5-[(tetrahydro-4,5-dihydroxy-4,6-dimethylpyran-2-yl)oxy]-pyran-2-yl]oxy]-12,13-epoxy-6-(formylmethyl)-3,15-dihydroxy-4-methoxy-;CarboMycin A;DeltaMycin A4;M 4209;MagnaMycin;Magnamycin-A;Carbomycine [INN-French];NSC-55924;(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name);GS MAI 5201 52 3;(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-Acetate 4B-(3-Methylbutanoate);Carbomycine;FQVHOULQCKDUCY-OGHXVOSASA-N;Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate;Carbomycinum;NSC 51001;UNII-AIK0XUF3AV;4564-87-8;GS-MAI 5201-52-3;An antibiotic obtained from cultures of Streptomyces halstedii, or the same substance produced by any other means;AIK0XUF3AV;Magnamycin A;Carbomycin [INN];Carbomicina [INN-Spanish];Carbomycinum [INN-Latin];CARBOMYCIN A [MI];M-4209;DB11383;(2S,3S,4R,6S)-6-(((2R,3S,4R,5R,6S)-6-(((1S,3R,7R,8S,9S,10R,12R,16S,E)-7-acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl)oxy)-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate;[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;AI3-50160;CHEMBL1231649;Magnamycin (VAN);NSC-51001;Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12S,13S)-;Carbomicina;Carbomycin acetate;Tox21_112727;[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(3R,7R,8S,9S,10R,12R,14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;NCGC00181116-01;DTXSID5046855;CHEBI:223630;SCHEMBL140113;CAS-4564-87-8;CHEMBL2355445;DTXCID3026855;10-Hexadecenoic acid,5-dihydroxy-4,6-dimethylpyran-2-yl)oxy]pyran-2-yl]oxy]-12,13-epoxy-6-(formylmethyl)-3,15-dihydroxy-4-methoxy-8-methyl-9-oxo-, .omega.-lactone, acetate, isovalerate;9-Deoxy-12,13-epoxy-9-oxoleucomycin V 3-acetate 4(sup b)-(3-methylbutanoate);WLN: T3-17- BO GOV PV QUTJ EOV1 JOVY2&1 KO1 M1VH O1 NO- BT6OTJ CQ DN2&2 F1 EO- BT6OTJ DQ D1 EQ F1;10-Hexadecenoic acid,5-dihydroxy-4,6-dimethylpyran-2-yl)oxy]-pyran-2-yl]oxy]-12,13-epoxy-6-(formylmethyl)-3,15-dihydroxy-4-methoxy-8-methyl-9-oxo-,.omega.-lactone, acetate, isovalerate;CHEMBL1979878;NSC55924;Leucomycin V,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12R,13S)-;NSC51001;Leucomycin V,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-(3-methylbutanoate), (12S,13S)-;NS00121402;Leucomycin V,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate;[6-[6-[[(14Z)-7-acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate;3-Methyl-butyric acid 6-{[(Z)-7-acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxo-ethyl)-4,17-dioxa-bicyclo[14.1.0]heptadec-14-en-9-yloxy]-dimethylamino-hydroxy-methyl-tetrahydro-pyran-3-yloxy}-4-hydroxy-2,4-dimethyl-tetrahydro-pyran-3-yl ester;[6-[6-[[(14Z)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;SCHEMBL140114;NSC 55924;Leucomycin V, 9-deoxy-12,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate;

标识符

InChIKey:
FQVHOULQCKDUCY-OGHXVOSASA-N
Inchi:
1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
SMILES:
O([C@H]1C[C@](C)([C@H]([C@H](C)O1)OC(CC(C)C)=O)O)[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1N(C)C)O)O[C@@H]1[C@H]([C@@H](CC(=O)O[C@H](C)C[C@H]2[C@H](C=CC([C@H](C)C[C@@H]1CC=O)=O)O2)OC(C)=O)OC |t:43|

卡波霉素(4564-87-8)物化性质

实验特性

  • LogP : 2.43280
  • PSA : 215.42000
  • 折射率 : 1.6220 (estimate)
  • 沸点 : 769.45°C (rough estimate)
  • 熔点 : 214°
  • 闪点 : 493.4°C
  • 酸度系数(pKa) : pKb 7.2(at 25℃)
  • 比旋光度 : D25 -58.6° (chloroform)
  • 密度 : 1.1761 (rough estimate)

计算特性

  • 精确分子量 : 841.44600
  • 氢键供体数量 : 2
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 14
  • 同位素质量 : 841.446
  • 重原子数量 : 59
  • 复杂度 : 1470
  • 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 : 10
  • 确定化学键立构中心数量 : 1
  • 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) : 1.8
  • 拓扑分子极性表面积 : 215A^2

卡波霉素(4564-87-8)安全信息