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Pergolide Sulfoxide

CAT: 0024-sc-212539CSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-212539CSize:100 mg
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CAS Number
72822-01-6

Chemical Information

Pergolide sulfoxide

pergolide microbial metabolite; structure given in first source

CAS Number72822-01-6
PubChem CID10381998
IUPAC Name(6aR,9R,10aR)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Molecular FormulaC19H26N2OS
Molecular Weight330.5
XLogP2.6
Topological Polar Surface Area55.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity457
SMILES
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CS(=O)C
InChI
InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-,23?/m1/s1
InChIKey
WOIHSNDTPKFAJW-LNWQLOGCSA-N
Chemical Structure
2D Structure
2D structure of Pergolide sulfoxide
CAS: 72822-01-6
CID: 10381998
Formula: C19H26N2OS
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass330.17658463
Monoisotopic Mass330.17658463
Topological Polar Surface Area55.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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