(3S,8S,10R,13S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate; 1-phenylbutane-1,3-dione; titanium

Systemtic Name: (3S,8S,10R,13S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate; 1-phenylbutane-1,3-dione; titanium Openeye Name: (3S,8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate; 1-phenylbutane-1,3-dione; titanium CAS Name: (3S,8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate; 1-phenylbutane-1,3-dione; titanium IUPAC Name: (3S,8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate; 1-phenylbutane-1,3-dione; titanium Traditional Name: (3S,8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate; 1-phenylbutane-1,3-dione; titanium Formula: C62H80O8Ti-4 MolecularWeight: 1001.1608

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)[O-])C)C.CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)[O-])C)C.[Ti]

Isomeric SMILES

CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)[O-])C)C.CC(=O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)[O-])C)C.[Ti]

InChI

InChI=1S/2C21H31O2.2C10H9O2.Ti/c2*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*4,15-19H,5-12H2,1-3H3;2*2-7H,1H3;/q4*-1;/t2*15-,16-,17+,18?,19?,20-,21+;;;/m00.../s1