AG00FA9C

Name: (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene
Brand: Angene Chemical
SKU: AG00FA9C

66104-22-1 | (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene

$Chemical structure of (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene, CAS 66104-22-1$

AG00FA9C

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CAS Number	66104-22-1
Catalog Number	AG00FA9C(AGN-PC-0OFLCF)
Chemical Name	(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraene
IUPAC Name	(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
InChI	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)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-/m1/s1
InChI Key	YEHCICAEULNIGD-MZMPZRCHSA-N
MDL Number	MFCD00867357
Molecular Formula	C19H26N2S
Molecular Weight	314.4881
SMILES	CCCN1C[C@H](CSC)CC2C3=CC=CC4=C3C(C[C@@]12[H])=CN4
UNII	24MJ822NZ9
Synonyms	Celance, LY-127,809, LY-127809, LY127,809, LY127809, Mesylate, Pergolide, Parkotil, Pergolide, Pergolide Mesylate, Permax, Pharken, pergolide, Permax, Pergolida, Pergolidum, Pergolidum [INN-Latin], Pergolida [INN-Spanish], 66104-22-1, Pergolide [INN:BAN], UNII-24MJ822NZ9, LY-127809, Permax (TN), CHEMBL531, CHEBI:63617, 24MJ822NZ9, (8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline, Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)-, CHEMBL1275, Pergolide (INN), LY-127,809, NCGC00017366-04, TNP00315, SR-01000721840, Spectrum_001647, Prestwick0_000295, Prestwick1_000295, Prestwick2_000295, Prestwick3_000295, Spectrum2_001970, Spectrum3_001588, Spectrum4_000835, Spectrum5_001649, Biomol-NT_000025, GTPL48, AC1L2IT3, AC1Q7DT2, (8beta)-8-[(methylthio)methyl]-6-propylergoline, Lopac0_000984, SCHEMBL26921, BSPBio_000230, BSPBio_003156, KBioGR_001409, KBioSS_002127, cid_47811, BIDD:GT0177, DivK1c_000442, SPBio_002099, SPBio_002449, BPBio1_000254, BPBio1_001211, DTXSID2023438, KBio1_000442, KBio2_002127, KBio2_004695, KBio2_007263, KBio3_002656, LY 141B, NINDS_000442, YEHCICAEULNIGD-MZMPZRCHSA-N, HMS2089C18, BCP18331, ZINC3786466, AN-599, BDBM50017543, BDBM50028421, CCG-205064, DB01186, IDI1_000442, NCGC00017366-02, NCGC00017366-03, NCGC00017366-05, NCGC00017366-06, NCGC00017366-10, NCGC00142538-01, NCGC00142538-02, NCGC00142538-03, (6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline, AJ-45611, CC-33590, LS-64479, ST057534, SBI-0050957.P003, [2-(1H-Indol-4-yl)-ethyl]-methyl-amine, P2200, C07425, D-8beta-[(Methylthio)methyl]-6-propylergoline, D08339, AB00053740-13, AB00053740_14, AB00053740_15, 104P221, C-19410, SR-01000721840-8, BRD-K60770992-001-01-8, BRD-K60770992-066-05-2, BRD-K60770992-066-15-1, 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),9,12,14-tetraene, (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene, (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium, (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, 5-Bromo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide, 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium(Pergolide), 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide), 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, mesylate (Pergolide), 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline; compound with methanesulfonic acid, InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)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-/m1/s, Parkotil, Celance, PERGOLIDE MESYLATE, Pharken, Pergolide mesilate, Mesylate, Pergolide, Pergolide Methanesulfonate, D04JCN, C19H26N2S, CID47811, C19-H26-N2-S, LY127,809, LY127809, LY 127809, D-6-n-propyl-8-beta-methylmercaptomethylergoline, D010479, (8-beta)-8-[(Methylthio)methyl]-6-propylergoline, 66104-23-2,

Complexity	388
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	314.182g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	314.491g/mol
Monoisotopic Mass	314.182g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	44.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited

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