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cis-Tadalafil

CAT: 0607-BA8236-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8236-5Size:5 mg
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CAS Number
171596-27-3
Molecular Formula
C22H19N3O4
Molecular Weight
389.40
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Tadalafil, (6R,12aS)-
CAS Number171596-27-3
PubChem CID9821704
IUPAC Name(2R,8S)-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+/m0/s1
InChIKey
WOXKDUGGOYFFRN-HRAATJIYSA-N
Chemical Structure
2D Structure
2D structure of Tadalafil, (6R,12aS)-
CAS: 171596-27-3
CID: 9821704
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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