AG00387S

112648-68-7 | 1-[6-[[(17β)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione

AG00387S

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CAS Number	112648-68-7
Catalog Number	AG00387S(AGN-PC-00IQWN)
Chemical Name	1-[6-[[(17β)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione
IUPAC Name	1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
InChI	InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
InChI Key	LUFAORPFSVMJIW-ZRJUGLEFSA-N
MDL Number	MFCD12910450
Molecular Formula	C29H40N2O3
Molecular Weight	464.6395
SMILES	COC1=CC=2CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@@H]3C2C=C1)NCCCCCCN1C(C=CC1=O)=O
Synonyms	1-(6-((3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione, U 73122, U-73,122, U-73122, U73122, 112648-68-7, U-73122, U73122, U 73122, U-73,122, 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione, CHEMBL1256678, CHEBI:90690, C29H40N2O3, 1H-Pyrrole-2,5-dione, 1-(6-(((17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-, 1-[6-[((17beta)-3-Methoxyestra-1,3,5[10]-trien-17-yl)amino]hexyl]-1H-pyrrole-2,5-dione, 1-[6-[[(17beta)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione, MolMap_000051, 1-(6-((17-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione, AC1L2XIB, BSPBio_001222, SCHEMBL676619, GTPL5283, DTXSID3036739, EX-A677, Bio1_000364, Bio1_000853, Bio1_001342, HMS3403N03, HMS3649C14, ZINC3778899, 2777AH, BDBM50446424, MFCD00893825, MFCD12910450, s8011, AKOS024456502, CS-2749, NCGC00025091-03, NCGC00179254-01, BC600626, HY-13419, LS-184346, SR-01000597394, SR-01000946598, SR-01000597394-1, SR-01000946598-1, 1-(6-{[(17beta)-3-methoxyestra-1(10),2,4-trien-17-yl]amino}hexyl)-1H-pyrrole-2,5-dione, 1-[6-[((17beta)-3-Methoxyestra-1,3,5[10]-trien-17-yl)amino]hexyl]pyrrole-2,5-dione, 1-[6-[[(17?)-3-Methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione, 1-(6-(((8R,9S,13S,14S,17S)-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione, 1-(6-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]amino}hexyl)-2,5-dihydro-1H-pyrrole-2,5-dione, 1-[6-((8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylamino)-hexyl]-pyrrole-2,5-dione, 1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione, U-73122 hydrate, D04POR, LUFAORPFSVMJIW-ZRJUGLEFSA-N, CID104794, C29-H40-N2-O3, C060229, 1-[6-[[3-Methoxyestra-1,3,5(10)-triene-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione,

Complexity	763
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	464.304g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	464.65g/mol
Monoisotopic Mass	464.304g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	58.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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