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monensin ,Elancoban,Monelan,Monensic acid,monensin A,Rumensin ,Coban ,

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摘 要:monensin ,Elancoban,Monelan,Monensic acid,monensin A,Rumensin ,Coban ,Coban (as sodium salt),Monensinum [INN-Latin],Monensina [INN-Spanish], (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2S,3R,5S)-5-[(2S,,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)
[Synonyms]
monensin
Elancoban
Monelan
Monensic acid
monensin A
Rumensin
Coban
Coban (as sodium salt)
Monensinum [INN-Latin]
Monensina [INN-Spanish]

[Structure]
monensin ,Elancoban,Monelan,Monensic acid,monensin A,Rumensin ,Coban ,

[ Properties Computed from Structure]
Molecular Weight670.87088 [g/mol]
Molecular FormulaC36H62O11
XLogP3.4
H-Bond Donor4
H-Bond Acceptor11
Rotatable Bond Count10
Exact Mass670.429213
MonoIsotopic Mass670.429213
Topological Polar Surface Area153
Heavy Atom Count47
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom StereoCenter Count17
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2S,3R,5S)-5-[(2S,
3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,
5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,
8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic
acid
Canonical SMILES: CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C
(CC(C(O5)(CO)O)C)C)C
Isomeric SMILES: CC[C@]1(CC[C@@H](O1)[C@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@H](C)[C@
@H]([C@@H](C)C(=O)O)OC)C)O)C)[C@@H]4[C@@H](C[C@H](O4)[C@@H]5[C@H](C[C@H]
([C@@](O5)(CO)O)C)C)C
InChI: InChI=1/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,
18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23
(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,
20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,
36-/m0/s1/f/h39H

 
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