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(2E,4E,6E)-10-[(1R,2S,3S,4R)-4-(aminomethyl)-4-hydroxy-2-methoxy-3-[(

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摘 要: (2E,4E,6E)-10-[(1R,2S,3S,4R)-4-(aminomethyl)-4-hydroxy-2-methoxy-3-[(2R,,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-,oxodeca-2,4,6,8-tetraenoic acid,Canonical SMILES: CC(=CCC1C(O1)(C)C2C(C(CCC2(CN)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC)
[Synonyms]

[Structure]
 (2E,4E,6E)-10-[(1R,2S,3S,4R)-4-(aminomethyl)-4-hydroxy-2-methoxy-3-[(

[ Properties Computed from Structure]
Molecular Weight475.57448 [g/mol]
Molecular FormulaC26H37NO7
XLogP2.4
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count12
Exact Mass475.257003
MonoIsotopic Mass475.257003
Topological Polar Surface Area132
Heavy Atom Count34
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom StereoCenter Count6
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count3
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2E,4E,6E)-10-[(1R,2S,3S,4R)-4-(aminomethyl)-4-hydroxy-2-methoxy-3-[(2R,
3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-
oxodeca-2,4,6,8-tetraenoic acid
Canonical SMILES: CC(=CCC1C(O1)(C)C2C(C(CCC2(CN)O)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
Isomeric SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(CN)O)OC(=O)C=C\C=
C\C=C\C=C\C(=O)O)OC)C
InChI: InChI=1/C26H37NO7/c1-18(2)13-14-20-25(3,34-20)24-23(32-4)19(15-16-26(24,
31)17-27)33-22(30)12-10-8-6-5-7-9-11-21(28)29/h5-13,19-20,23-24,31H,
14-17,27H2,1-4H3,(H,28,29)/b7-5+,8-6+,11-9+,12-10u/t19-,20+,23+,24-,25+,
26+/m1/s1/f/h28H

 
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