116249-65-1 (D-丙氨酸,N-[(5S,6S)-5-[(6-脱氧-3-O-b-D-吡喃木糖基-b-D-吡喃半乳糖基)氧基]-5,6,8,13-四氢-1,6,9,14-四羟基-11-甲氧基-3-甲基-8,13-二氧代苯并[a]萘-2-基]羰基]-,D-Alanine,N-[[(5S,6S)-5-[(6-deoxy-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-)

CAS号:
116249-65-1
中文名称:
D-丙氨酸,N-[(5S,6S)-5-[(6-脱氧-3-O-b-D-吡喃木糖基-b-D-吡喃半乳糖基)氧基]-5,6,8,13-四氢-1,6,9,14-四羟基-11-甲氧基-3-甲基-8,13-二氧代苯并[a]萘-2-基]羰基]-
英文名称:
D-Alanine,N-[[(5S,6S)-5-[(6-deoxy-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-
分子式:
C39H41NO19
分子量:
827.738153219223

D-丙氨酸,N-[(5S,6S)-5-[(6-脱氧-3-O-b-D-吡喃木糖基-b-D-吡喃半乳糖基)氧基]-5,6,8,13-四氢-1,6,9,14-四羟基-11-甲氧基-3-甲基-8,13-二氧代苯并[a]萘-2-基]羰基]-(116249-65-1)名称与标识符

名称

英文别名:
D-Alanine,N-[[(5S,6S)-5-[(6-deoxy-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-;(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen;Benanomicin A;D-Alanine,N-[[(5S,6S)-5-[(6-deoxy-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl)oxy]-5,6,8,13-tet...;D-Alanine,N-[[(5S,6S)-5-[(6-deoxy-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-1;Aktozin;Amitakon;Arkadin;Benactyzine hydrochloride;Benaktin;benzilic acid-(2-diethylamino-ethyl ester), hydrochloride;Benzilsaeure-(2-diaethylamino-aethylester), Hydrochlorid;Cevanol;Destendo;Neurobenzil;Neuroleptone;Tranquilline;N-[[(5S)-5α-[(6-Deoxy-3-O-β-D-xylopyranosyl-β-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6β,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-D-alanine;N-[[(5S)-5α-[(3-O-β-D-Xylopyranosyl-6-deoxy-β-D-galactopyranosyl)oxy]-5,6β,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-D-alanine;SCHEMBL15531435;116249-65-1;AKOS040756021;D-Alanine, N-((5-((6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-;(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid;(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid;GOYUMGXIFMGKFN-NUVDETJMSA-N;DTXSID801317567;D-Alanine, N-((5-((6-deoxy-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl)-oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-;

标识符

InChIKey:
GOYUMGXIFMGKFN-NUVDETJMSA-N
Inchi:
1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
SMILES:
O1[C@H](C)[C@@H]([C@@H]([C@H]([C@@H]1O[C@H]1C2C=C(C)C(C(N[C@@H](C(=O)O)C)=O)=C(C=2C2C(=C3C(C4C=C(C=C(C=4C(C3=CC=2[C@@H]1O)=O)O)OC)=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O

D-丙氨酸,N-[(5S,6S)-5-[(6-脱氧-3-O-b-D-吡喃木糖基-b-D-吡喃半乳糖基)氧基]-5,6,8,13-四氢-1,6,9,14-四羟基-11-甲氧基-3-甲基-8,13-二氧代苯并[a]萘-2-基]羰基]-(116249-65-1)物化性质

实验特性

  • LogP : -0.26400
  • PSA : 332.25000
  • 折射率 : 1.753
  • 沸点 : 1146.2°C at 760 mmHg
  • 闪点 : 647°C
  • 密度 : 1.75

计算特性

  • 精确分子量 : 827.227
  • 氢键供体数量 : 11
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 8
  • 同位素质量 : 827.227
  • 重原子数量 : 59
  • 复杂度 : 1590
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 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) : 0.1
  • 拓扑分子极性表面积 : 329A^2

D-丙氨酸,N-[(5S,6S)-5-[(6-脱氧-3-O-b-D-吡喃木糖基-b-D-吡喃半乳糖基)氧基]-5,6,8,13-四氢-1,6,9,14-四羟基-11-甲氧基-3-甲基-8,13-二氧代苯并[a]萘-2-基]羰基]-(116249-65-1)相关文献