TAK-700 (Orteronel) 10mg

CAT: 0628-A13515-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A13515-10Size:10 mg

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CAS Number

426219-53-6

Chemical Information

TAK-700(salt)

CAS Number	426219-53-6
PubChem CID	66577005
IUPAC Name	(2S,3S)-4-anilino-2,3-dihydroxy-4-oxobutanoic acid;6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide
Molecular Formula	C28H28N4O7
Molecular Weight	532.5
Topological Polar Surface Area	174
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	39
Formal Charge	0
Complexity	733

SMILES

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O.C1=CC=C(C=C1)NC(=O)[C@H]([C@@H](C(=O)O)O)O

InChI

InChI=1S/C18H17N3O2.C10H11NO5/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21;12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h2-5,8-11,23H,6-7H2,1H3,(H,19,22);1-5,7-8,12-13H,(H,11,14)(H,15,16)/t;7-,8-/m.0/s1

InChIKey

BJFCREFPYFGAOP-WFVMVMIPSA-N

Chemical Structure

2D Structure

CAS: 426219-53-6

CID: 66577005

Formula: C28H28N4O7

MW: 532.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	532.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	532.19579924
Monoisotopic Mass	532.19579924
Topological Polar Surface Area	174 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	733
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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A4326-5.1	TAK-700 (Orteronel)
GTR19153781-01	Orteronel (TAK-700)
MBS387877-01	TAK-700 Salt (Orteronel Salt)
354242	CORNING® CELL-TAK™ CELL AND TISSUE ADHESIVE, 10MG
sc-364629	TAK-700
MBS132260-01	TAK 700
A3852-10	TAK-700 salt
A3686-50	Orteronel

TAK-700 (Orteronel) 10mg

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