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Batefenterol

CAT: 0607-BA5116-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5116-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
743461-65-6
Form
A solid
Molecular Formula
C40H42ClN5O7
Molecular Weight
740.24
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Batefenterol

Batefenterol has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.

CAS Number743461-65-6
PubChem CID10372836
IUPAC Name[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
Molecular FormulaC40H42ClN5O7
Molecular Weight740.2
XLogP4.4
Topological Polar Surface Area161
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count53
Formal Charge0
Complexity1230
SMILES
COC1=CC(=C(C=C1CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1
InChIKey
URWYQGVSPQJGGB-DHUJRADRSA-N
Chemical Structure
2D Structure
2D structure of Batefenterol
CAS: 743461-65-6
CID: 10372836
Formula: C40H42ClN5O7
MW: 740.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.2
XLogP34.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass739.2772764
Monoisotopic Mass739.2772764
Topological Polar Surface Area161 Ų
Heavy Atom Count53
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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