Semduramicin

CAT: 1596-AR-S01247-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S01247-06Size:250 Units

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CAS Number

113378-31-7

Synonyms

2- ((2R,3S,4S,5R,6S) -2,4-dihydroxy-6- ((R) -1- ((2S,5R,7S,8R,9S) -9-hydroxy-2- ((2S,2'R,3'S,5R,5'R) -5'- ((2S,3S,5R,6S) -6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl) -3'- (((2S,5S,6R) -5-methoxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -2-methyloctahydro-[2,2'-bifuran]-5-yl) -2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl) ethyl) -5-methoxy-3-methyltetrahydro-2H-pyran-2-yl) acetic acid

Molecular Formula

C45H76O16

Molecular Weight

873.09

API Name

Semduramicin

Chemical Information

Semduramicin

structure given in first source; carboxylic acid ionophore for management of chicken coccidiosis

CAS Number	113378-31-7
PubChem CID	71327
IUPAC Name	2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid
Molecular Formula	C45H76O16
Molecular Weight	873.1
XLogP	3.8
Topological Polar Surface Area	211
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Heavy Atom Count	61
Formal Charge	0
Complexity	1540

SMILES

C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)O)OC)C)O)C)C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)(C)O)C

InChI

InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1

InChIKey

WINSLRIENGBHSH-ASZYJFLUSA-N

Chemical Structure

2D Structure

CAS: 113378-31-7

CID: 71327

Formula: C45H76O16

MW: 873.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	873.1
XLogP3	3.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Exact Mass	872.51333633
Monoisotopic Mass	872.51333633
Topological Polar Surface Area	211 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1540
Isotope Atom Count	0
Defined Atom Stereocenter Count	23
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T34611	Semduramicin
T34611L	Semduramicin sodium

Semduramicin

Chemical Information

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