1111-39-3 (乙酰洋地黄毒甙,Digitoxin 3'''-Acetate)

CAS号:
1111-39-3
中文名称:
乙酰洋地黄毒甙
英文名称:
Digitoxin 3'''-Acetate
分子式:
C43H66O14
分子量:
806.975755214691

乙酰洋地黄毒甙(1111-39-3)名称与标识符

名称

中文别名:
乙酰洋地黄毒甙;4-叔丁基-1H-吡唑;黄黄甙;醋洋地黄毒甙;醋洋地黄毒苷;Α-乙酰洋地黄毒苷;单以乙酰黄花夹竹桃次甙乙;
英文别名:
ACETYLDIGITOXIN;Digitoxin 3'''-Acetate;3'"-O-acetyl digitoxin;3'''-Acetyldigitoxin;4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3b,5b)-;4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®Acedigal;Acetildigitoxina;Acetyl-digitoxine;Acetyldigitoxinum;acylanid;adicin;Digitoxigenin 3-O-bisdigitoxosidoacetodigitoxoside;digitoxin 3"'-acetate;a-Form;alpha-acetyldigitoxin;acetyl-digitoxin-alpha;CHEBI:53773;Acetyldiginatin;3'''-O-acetyldigitoxin;Digitoxin, alpha-acetyl-;NS00023555;0ZV4Q4L2FU;SCHEMBL309649;Acylanide;Acetildigitoxina [INN-Spanish];EN300-24432971;Digitoxin, acetate, alpha-;acetildigitossina;Acetylgitoxin;Acetyldigitoxin [INN];EINECS 214-178-4;Acetyldigitoxinum [INN-Latin];ACETYLDIGITOXIN [ORANGE BOOK];ACETYLDIGITOXINS .ALPHA.-FORM [MI];(3.BETA.,5.BETA.)-3-((O-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE;Digitoxin, 3'''-acetate;alpha-Monoacetyldigitoxin;[(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate;CS-0006116;Acylanid (TN);D06881;Acetyldigitoxins .alpha.-form;alpha-Acetyldigitoxins;ACETYLDIGITOXIN [MART.];ACETYLDIGITOXIN [WHO-DD];acetyldigitoxine;ACETYLDIGITOXINS alpha-FORM;Card-20(22)-enolide, 3-((O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-;C01AA01;(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3;DB00511;(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate;alpha-Acetylgitaloxin;C01AA02;C22191;(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate;AKOS040750096;Acetyldigitoxin (INN);GTPL6794;(3beta,5beta)-3-{[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide;DTXSID6022551;BRN 0077291;CHEMBL3545057;Acetyldigitoxinum (INN-Latin);3beta-(3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide;Acetyldigitoxin [INN:NF];Desglucolanatoside A;(3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide;3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide;1111-39-3;(3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide;Acetyldigitoxins;HY-16022;Acetildigitoxina (INN-Spanish);ACETYLDIGITOXIN (MART.);DTXCID001473935;UNII-0ZV4Q4L2FU;25395-32-8;HPMZBILYSWLILX-UMDUKNJSSA-N;DA-60729;214-178-4;

标识符

MDL:
MFCD00151402
InChIKey:
HPMZBILYSWLILX-UMDUKNJSSA-N
Inchi:
1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
SMILES:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@H]3CC[C@@H]21)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O)OC(C)=O)O)O

乙酰洋地黄毒甙(1111-39-3)物化性质

实验特性

  • LogP : 3.81810
  • PSA : 188.90000
  • 折射率 : 1.6130 (estimate)
  • 沸点 : 673.84°C (rough estimate)
  • 熔点 : 217-221°
  • 闪点 : 265°C
  • 比旋光度 : D20 +5.0° (c = 0.7 in pyridine)
  • 密度 : 1.1009 (rough estimate)

计算特性

  • 精确分子量 : 806.44500
  • 氢键供体数量 : 4
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 9
  • 同位素质量 : 806.445
  • 重原子数量 : 57
  • 复杂度 : 1520
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 20
  • 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) : 2.8
  • 拓扑分子极性表面积 : 189A^2

乙酰洋地黄毒甙(1111-39-3)安全信息

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