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15,19-环氧-3H-吡啶并[2,1-c][1,4]氧杂杂环三嗪-1,7,20,21(4H,23H)-四酮,8-乙基-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-十六氢-5,16,19-三羟基-3-[2-(3-羟基-4-甲氧基环己基)-1-甲基乙烯基]-14-甲氧基-4,10,12,18-四甲基-,[3S-[3R*[E(3 1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15R*,16R*,18S*,19S*,26aR*]-(9CI) | 153781-48-7

15,19-环氧-3H-吡啶并[2,1-c][1,4]氧杂杂环三嗪-1,7,20,21(4H,23H)-四酮,8-乙基-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-十六氢-5,16,19-三羟基-3-[2-(3-羟基-4-甲氧基环己基)-1-甲基乙烯基]-14-甲氧基-4,10,12,18-四甲基-,[3S-[3R*[E(3 1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15R*,16R*,18S*,19S*,26aR*]-(9CI)结构式图片|153781-48-7结构式图片
15,19-环氧-3H-吡啶并[2,1-c][1,4]氧杂杂环三嗪-1,7,20,21(4H,23H)-四酮,8-乙基-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-十六氢-5,16,19-三羟基-3-[2-(3-羟基-4-甲氧基环己基)-1-甲基乙烯基]-14-甲氧基-4,10,12,18-四甲基-,[3S-[3R*[E(3 1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15R*,16R*,18S*,19S*,26aR*]-(9CI)
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,16,19-trihydroxy-3-[2-(3-hydroxy-4-methoxycyclohexyl)-1-methylethenyl]-14-methoxy-4,10,12,18-tetramethyl-,[3S-[3R*[E(1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15R*,16R*,18S*,19S*,26aR*]]-(9CI)
153781-48-7
C42H67NO12
777.98088
6443708
名称和标识符
InChIKey OKCJYZYYAWVAHA-LCVJXNRESA-N
Inchi InChI=1S/C42H67NO12/c1-9-29-17-23(2)16-24(3)18-36(53-8)38-34(47)20-26(5)42(51,55-38)39(48)40(49)43-15-11-10-12-30(43)41(50)54-37(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)52-7/h17,19,24,26-32,34-38,44-45,47,51H,9-16,18,20-22H2,1-8H3/b23-17-,25-19+/t24-,26+,27+,28-,29+,30-,31+,32-,34-,35+,36-,37+,38-,42+/m0/s1
SMILES CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@]([C@@H](C[C@@H]2O)C)(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)/C)[C@H](C)[C@@H](O)CC1=O |t:3,&1:2,7,10,13,15,16,18,31,35,38,41,43,48,50|
别名信息
- 中文别名 -
- 英文别名 -
  • 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,16,19-trihydroxy-3-[2-(3-hydroxy-4-methoxycyclohexyl)-1-methylethenyl]-14-methoxy-4,10,12,18-tetramethyl-,[3S-[3R*[E(1S*,3S*,4S*)],4S*,5R*,8S*,9E,12R*,14R*,15R*,16R*,18S*,19S*,26aR*]]-(9CI)
  • 13-O-Desmethylascomycin
  • 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,8-ethyl-5,6,8,...
  • 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,2
  • (3S,4R,5S,8R,12S,14S,15S,16S,18R,19R,26aS)-8-ethyl
  • 13-O-Desmethylimmunomycin
  • 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,16,19-trihydroxy-3-(2-(3-hydroxy-4-methoxycyclohexyl)-1-methylethenyl)-14-methoxy-4,10,12,18-tetramethyl-, (3S-(3R*(E(1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15R*,16R*,18S*,19S*,26aR*))-
  • (1R,9S,12S,13R,14S,17R,18E,21S,23S,24S,25S,27R)-17-ethyl-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
  • CHEMBL1275814
  • 153781-48-7
  • 13-O-desmethylascomycin
物化性质
实验特性
折射率 1.556
沸点 885.2°Cat760mmHg
闪点 489.1°C
密度 1.22
计算特性
精确分子量 777.466327
氢键供体数量 4
氢键受体数量 12
可旋转化学键数量 5
同位素质量 777.466327
重原子数量 55
复杂度 1410
同位素原子数量 0
确定原子立构中心数量 14
不确定原子立构中心数量 0
确定化学键立构中心数量 2
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
拓扑分子极性表面积 189
专业数据库参考
PubChemId 6443708
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