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72822-01-6 | Pergolide Sulfoxide
CAS No: 72822-01-6 Catalog No: AG005ELU MDL No:
Product Description
Catalog Number:
AG005ELU
Chemical Name:
Pergolide Sulfoxide
CAS Number:
72822-01-6
Molecular Formula:
C19H26N2OS
Molecular Weight:
330.4875
IUPAC Name:
(6aR,9R)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
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
InChI Key:
WOIHSNDTPKFAJW-ASVPFLOSSA-N
SMILES:
CCCN1C[C@H](CS(=O)C)CC2[C@H]1Cc1c[nH]c3c1c2ccc3
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
330.177g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.49g/mol
Monoisotopic Mass:
330.177g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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