[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]benzoate

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]benzoate Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-(diethylamino)-2-oxo-chromen-3-yl]benzoate CAS Name: 4-[7-(diethylamino)-2-oxo-1-benzopyran-3-yl]benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate Traditional Name: 4-[7-(diethylamino)-2-keto-chromen-3-yl]benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C47H63NO4 MolecularWeight: 706.00742

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)C(=O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CCC7C(C)CCCC(C)C)C)C

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)C(=O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC[C@@H]7[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C47H63NO4/c1-8-48(9-2)36-19-17-34-27-39(45(50)52-43(34)29-36)32-13-15-33(16-14-32)44(49)51-37-23-25-46(6)35(28-37)18-20-38-41-22-21-40(31(5)12-10-11-30(3)4)47(41,7)26-24-42(38)46/h13-19,27,29-31,37-38,40-42H,8-12,20-26,28H2,1-7H3/t31-,37+,38+,40-,41+,42+,46+,47-/m1/s1