2873-38-3 (麦角瓦灵,Ergovaline)

CAS号:
2873-38-3
中文名称:
麦角瓦灵
英文名称:
Ergovaline
分子式:
C29H35N5O5
分子量:
533.618706941605

麦角瓦灵(2873-38-3)名称与标识符

名称

中文别名:
6-氯-L-色氨酸;麦角瓦灵;
英文别名:
Ergotaman-3',6',18-trione,12'-hydroxy-2'-methyl-5'-(1-methylethyl)-, (5'a)-;(5'alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione;(5'α)-12'-Hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxoergotam;ERGOVALINE;(6aR, 9R)-N-[(1S, 2S, 4R, 7S)-2-hydroxy-4-methyl-5, 8-dioxo-7-propan-2-yl-3-oxa-6, 9-diazatricyclo[7.3.0.02, 6]dodecan-4-yl]-7-methyl-6, 6a, 8, 9-tetrahydro-4H-indolo[4, 3-fg]quinoline-9-carboxamide;2873-38-3;SCHEMBL14887086;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(1-methylethyl)-, (5'alpha)-;(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;NS00094895;12'-Hydroxy-2'-methyl-5'alpha-(1-methylethyl)-ergotaman-3',6',18-trione;Q5385834;(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide;059E2O9IV4;DTXSID10893243;UNII-059E2O9IV4;12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione;ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-METHYL-5'-(1-METHYLETHYL)-, (5'.ALPHA.)- R;CHEBI:184047;EN;

标识符

InChIKey:
BGHDUTQZGWOQIA-VQSKNWBGSA-N
Inchi:
1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
SMILES:
O1[C@](C)(C(N2[C@@H](C(C)C)C(N3CCC[C@H]3[C@]12O)=O)=O)NC([C@@H]1C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1)=O

麦角瓦灵(2873-38-3)物化性质

计算特性

  • 精确分子量 : 533.26381923g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 3
  • 同位素质量 : 533.26381923g/mol
  • 重原子数量 : 39
  • 复杂度 : 1130
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 1.4
  • 拓扑分子极性表面积 : 118Ų

麦角瓦灵(2873-38-3)推荐厂家 更多厂家(1)

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