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cis-ent-Tadalafil

CAT: 0572-TRC-T004530-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T004530-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171596-28-4
Synonyms
(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione; Tadalafil Imp. C (EP); Tadalafil Impurity C
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@@H]2c5ccc6OCOc6c5)C1=O
Molecular Formula
C22 H19 N3 O4
Molecular Weight
389.4
InChI
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21+/m1/s1
Additionnal Information
IUPAC name: (2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tadalafil, (6S,12aR)-
CAS Number171596-28-4
PubChem CID9865139
IUPAC Name(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Molecular FormulaC22H19N3O4
Molecular Weight389.4
XLogP2.3
Topological Polar Surface Area74.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity702
SMILES
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
InChI
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21+/m1/s1
InChIKey
WOXKDUGGOYFFRN-IERDGZPVSA-N
Chemical Structure
2D Structure
2D structure of Tadalafil, (6S,12aR)-
CAS: 171596-28-4
CID: 9865139
Formula: C22H19N3O4
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass389.13755610
Monoisotopic Mass389.13755610
Topological Polar Surface Area74.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity702
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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