MDK71803

CAT: 0931-T28002-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T28002-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

137171-80-3

Target

Others

Related Pathways

Others

Bioactivity

MDK71803 is an important intermediate or precursor for the synthesis of Cefiderocol, a potent siderophore cephalosporin antibiotic with a catechol moiety on the 3-position side chain.

Smiles

N(C(/C(=N\OC(C(OC(C)(C)C)=O)(C)C)/C=1N=C(NC(OC(C)(C)C)=O)SC1)=O)[C@H]2[C@@]3(N(C(C(OCC4=CC=C(OC)C=C4)=O)=C(CCl)CS3=O)C2=O)[H]

Molecular Formula

C34H42ClN5O11S2

Molecular Weight

796.31

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(6R,7R)-4-methoxybenzyl 7-((Z)-2-(((1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl)oxy)imino)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)acetamido)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5-oxide

CAS Number	137171-80-3
PubChem CID	86732769
IUPAC Name	(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2E)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula	C34H42ClN5O11S2
Molecular Weight	796.3
XLogP	3.6
Topological Polar Surface Area	249
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	17
Heavy Atom Count	53
Formal Charge	0
Complexity	1520

SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(\C1=CSC(=N1)NC(=O)OC(C)(C)C)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3=O)CCl)C(=O)OCC4=CC=C(C=C4)OC

InChI

InChI=1S/C34H42ClN5O11S2/c1-32(2,3)49-29(44)34(7,8)51-39-22(21-16-52-30(36-21)38-31(45)50-33(4,5)6)25(41)37-23-26(42)40-24(19(14-35)17-53(46)27(23)40)28(43)48-15-18-10-12-20(47-9)13-11-18/h10-13,16,23,27H,14-15,17H2,1-9H3,(H,37,41)(H,36,38,45)/b39-22+/t23-,27-,53?/m1/s1

InChIKey

CVIFMNVPPKHICJ-QCDCCYPFSA-N

Chemical Structure

2D Structure

CAS: 137171-80-3

CID: 86732769

Formula: C34H42ClN5O11S2

MW: 796.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	796.3
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	17
Exact Mass	795.2010772
Monoisotopic Mass	795.2010772
Topological Polar Surface Area	249 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1520
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5777701	MDK71803

MDK71803

Chemical Information

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