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Lasalocid A ammonium

CAT: 0127-BUP01358-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
33855-11-7
Synonyms
Lasalocid A ammonium (25999-31-9 Free base)
Purity
=98%
Smiles
CC[C@]1([C@]2([H])O[C@H]([C@](O)(CC2)CC)C)O[C@]([C@H](C1)C)([H])[C@@H](CC)C([C@@H](C)[C@@H](O)[C@H](C)CCC3=C(C(O)=C(C=C3)C)C([O-])=O)=O.[NH4+]

Chemical Information

Lasalocid A ammonium
CAS Number33855-11-7
PubChem CID172009701
IUPAC Nameazanium 2-carboxy-3-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-6-methylphenolate
Molecular FormulaC34H57NO8
Molecular Weight607.8
Topological Polar Surface Area137
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity910
SMILES
CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)[O-])C(=O)O)O.[NH4+]
InChI
InChI=1S/C34H54O8.H3N/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);1H3/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1
InChIKey
XKZVIUXJBPOXTJ-HWLWSTNVSA-N
Chemical Structure
2D Structure
2D structure of Lasalocid A ammonium
CAS: 33855-11-7
CID: 172009701
Formula: C34H57NO8
MW: 607.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight607.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass607.40841778
Monoisotopic Mass607.40841778
Topological Polar Surface Area137 Ų
Heavy Atom Count43
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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