4-[[(E)-[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3,17-bis(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzenecarbonitrile

Systemtic Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3,17-bis(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzenecarbonitrile Openeye Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile CAS Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile IUPAC Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile Traditional Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile Formula: C27H30N2O4 MolecularWeight: 446.5381

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2O)CC(=NOCC4=CC=C(C=C4)C#N)C5=CC(=C(C=C35)OC)O

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N\OCC4=CC=C(C=C4)C#N)/C5=CC(=C(C=C35)OC)O

InChI

InChI=1S/C27H30N2O4/c1-27-10-9-18-19-13-25(32-2)24(30)12-21(19)23(11-20(18)22(27)7-8-26(27)31)29-33-15-17-5-3-16(14-28)4-6-17/h3-6,12-13,18,20,22,26,30-31H,7-11,15H2,1-2H3/b29-23+/t18-,20-,22+,26+,27+/m1/s1