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Lurasidone-2H-oxireno

CAT: 0926-YEC86814Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-YEC86814Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1373868-14-4
Smiles
C1CCC (C (C1) CN2CCN (CC2) C3=NSC4=CC=CC=C43) CN5C (=O) C6C7CC (C6C5=O) C8C7O8
Molecular Formula
C28H34N4O3S
Molecular Weight
506.7 g/mol
Controlled
No

Chemical Information

Lurasidone-2H-oxireno
CAS Number1373868-14-4
PubChem CID154729061
IUPAC Name(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
Molecular FormulaC28H34N4O3S
Molecular Weight506.7
XLogP3.8
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity879
SMILES
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@H]7C[C@@H]([C@H]6C5=O)C8C7O8
InChI
InChI=1S/C28H34N4O3S/c33-27-22-19-13-20(25-24(19)35-25)23(22)28(34)32(27)15-17-6-2-1-5-16(17)14-30-9-11-31(12-10-30)26-18-7-3-4-8-21(18)36-29-26/h3-4,7-8,16-17,19-20,22-25H,1-2,5-6,9-15H2/t16-,17-,19-,20+,22+,23-,24?,25?/m0/s1
InChIKey
KNMHEHKCBHVCCZ-TZGQUFORSA-N
Chemical Structure
2D Structure
2D structure of Lurasidone-2H-oxireno
CAS: 1373868-14-4
CID: 154729061
Formula: C28H34N4O3S
MW: 506.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.7
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass506.23516213
Monoisotopic Mass506.23516213
Topological Polar Surface Area97.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity879
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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