104820-96-4 (苯甲酸,2-羟基-6-甲基-,[(1S,2R,3S,4S,5S)-5-[(3-乙酰苯基)氨基]-4-氨基-3-[(二甲氨基)羰基]氨基]-3-乙基-1,2-二羟基-2-甲基环戊基]甲酯,Benzoic acid,2-hydroxy-6-methyl-,[(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methylester)

CAS号:
104820-96-4
中文名称:
苯甲酸,2-羟基-6-甲基-,[(1S,2R,3S,4S,5S)-5-[(3-乙酰苯基)氨基]-4-氨基-3-[(二甲氨基)羰基]氨基]-3-乙基-1,2-二羟基-2-甲基环戊基]甲酯
英文名称:
Benzoic acid,2-hydroxy-6-methyl-,[(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methylester
分子式:
C28H38N4O7
分子量:
542.623927593231

苯甲酸,2-羟基-6-甲基-,[(1S,2R,3S,4S,5S)-5-[(3-乙酰苯基)氨基]-4-氨基-3-[(二甲氨基)羰基]氨基]-3-乙基-1,2-二羟基-2-甲基环戊基]甲酯(104820-96-4)名称与标识符

名称

英文别名:
Benzoic acid,2-hydroxy-6-methyl-,[(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methylester;2-Hydroxy-6-methylbenzoic acid [(1S)-5α-[(3-acetylphenyl)amino]-4β-amino-3β-[[(dimethylamino)carbonyl]amino]-3α-ethyl-1β,2α-dihydroxy-2β-methylcyclopentyl]methyl ester;Benzoic acid,2-hydroxy-6-methyl-,[(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dime...;Benzoic acid,2-hydroxy-6-methyl-,[(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-3-eth;7-Deoxypactamycin;Benzoicacid, 2-hydroxy-6-methyl-,[5-[(3-acetylphenyl)amino]-4-amino-3-[[(dimethylamino)carbonyl]amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methylester, [1S-(1a,2b,3a,4a,5b)]-;PD 113618;PD-113618;2-Hydroxy-6-methylbenzoic acid [(1S)-5alpha-[(3-acetylphenyl)amino]-4beta-amino-3beta-[[(dimethylamino)carbony;[(1S,2R,3S,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate;Benzoic acid, 2-hydroxy-6-methyl-, (5-((3-acetylphenyl)amino)-4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-3-ethyl-2-methylcyclopentyl)methyl ester, (1S-(1-alpha,2-beta,3-alpha,4-alpha,5-beta))-;Cranomycin;CHEBI:198890;11005-94-0;SCHEMBL16871356;DTXSID00146770;104820-96-4;

标识符

InChIKey:
ZDHIGMAZJWYGPX-YONDKBSQSA-N
Inchi:
1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1
SMILES:
O[C@@]1(C)[C@@](COC(C2C(=CC=CC=2C)O)=O)([C@H]([C@@H]([C@]1(CC)NC(N(C)C)=O)N)NC1C=CC=C(C(C)=O)C=1)O

苯甲酸,2-羟基-6-甲基-,[(1S,2R,3S,4S,5S)-5-[(3-乙酰苯基)氨基]-4-氨基-3-[(二甲氨基)羰基]氨基]-3-乙基-1,2-二羟基-2-甲基环戊基]甲酯(104820-96-4)物化性质

实验特性

  • 沸点 : 749.1°Cat760mmHg
  • 闪点 : 406.8°C
  • 密度 : 1.33

计算特性

  • 精确分子量 : 542.274
  • 氢键供体数量 : 6
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 9
  • 同位素质量 : 542.274
  • 重原子数量 : 39
  • 复杂度 : 918
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 1.5
  • 拓扑分子极性表面积 : 174Ų