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Valnemulin hydrochloride

CAT: 0127-BUP11015-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11015-01Size:10 mg
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CAS Number
133868-46-9
Synonyms
Valnemulin HCl
Purity
=98%
Smiles
Cl.[H][C@@]12C(=O)CCC11CC[C@@H](C)C2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C

Chemical Information

Valnemulin Hydrochloride

See also: Valnemulin (has active moiety).

CAS Number133868-46-9
PubChem CID60195218
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate;hydrochloride
Molecular FormulaC31H53ClN2O5S
Molecular Weight601.3
Topological Polar Surface Area144
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity969
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C.Cl
InChI
InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1
InChIKey
MFBPRQKHDIVLOJ-AFFLPQGKSA-N
Chemical Structure
2D Structure
2D structure of Valnemulin Hydrochloride
CAS: 133868-46-9
CID: 60195218
Formula: C31H53ClN2O5S
MW: 601.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass600.3363717
Monoisotopic Mass600.3363717
Topological Polar Surface Area144 Ų
Heavy Atom Count40
Formal Charge0
Complexity969
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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