Esaft

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexylamino]-4-oxobutanoate

Also Known As: ESAFT|N-(Estradiol-17beta-succinylaminohexyl)-N'-fluoresceinyl-thiourea|[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexylamino]-4-oxobutanoate|Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(4-((6-((((3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5-yl)amino)thioxomethyl)amino)hexyl)amino)-4-oxobutanoate)|N-[6-({[(3',6'-Dihydroxy-3-oxo-3H-spiro[[2]benzofuran-1,9'-xanthen]-5-yl)amino](sulfanyl)methylidene}amino)hexyl]-4-{[3-hydroxyestra-1(10),2,4-trien-17beta-yl]oxy}-4-oxobutanimidic acid|N-[6-({[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)amino](sulfanyl)methylidene}amino)hexyl]-4-{[3-hydroxyestra-1(10),2,4-trien-17-yl]oxy}-4-oxobutanimidic acid

Molecular Formula	C49H53N3O9S
Molecular Weight	859.3503 g/mol
LogP	8.5827
Topological Polar Surface Area	175.68 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	10
Rotatable Bonds	12
Exact Mass	859.3503
Monoisotopic Mass	859.3503
Heavy Atoms	62
Complexity	2385.913

Chemical Identifiers

CAS Number	78232-36-7
SMILES	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCCCCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)CCC9=C3C=CC(=C9)O