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264W94

CAT: 0013-GTR19206663-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206663-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
264W94
CAS Number
178961-24-5
Field of Research
Pharmacology & Drug Discovery
Smiles
O=S1 (=O) C=2C ([C@H] (N[C@@] (CCCC) (CC) C1) C3=CC=CC=C3) =CC (OC) =C (OC) C2
Molecular Formula
C23H31NO4S
Molecular Weight
417.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

264W94

structure in first source

CAS Number178961-24-5
PubChem CID9823277
IUPAC Name(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
Molecular FormulaC23H31NO4S
Molecular Weight417.6
XLogP4.5
Topological Polar Surface Area73
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity613
SMILES
CCCC[C@@]1(CS(=O)(=O)C2=CC(=C(C=C2[C@H](N1)C3=CC=CC=C3)OC)OC)CC
InChI
InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChIKey
CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Chemical Structure
2D Structure
2D structure of 264W94
CAS: 178961-24-5
CID: 9823277
Formula: C23H31NO4S
MW: 417.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.6
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass417.19737964
Monoisotopic Mass417.19737964
Topological Polar Surface Area73 Ų
Heavy Atom Count29
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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