[(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-Pyren-1-Ylbutanoate
[CAS# 76081-97-5]

Identification

• 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-Pyren-1-Ylbutanoate
• Synonyms: [(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-Pyren-1-Ylbutanoate; 4-(1-Pyrenyl)Butanoic 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; 4-Pyren-1-Ylbutyric 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
• Molecular Formula: C₄₇H₆₀O₂
• Molecular Weight: 656.99
• CAS Registry Number: 76081-97-5
• SMILES: [C@@H]8([C@@H](CCCC(C)C)C)[C@@]3([C@H]([C@@H]2CC=C1C[C@H](CC[C@@]1([C@H]2CC3)C)OC(CCCC5=CC=C7C6=C4C(=CC=CC4=CC=C56)C=C7)=O)CC8)C
• InChI: 1S/C47H60O2/c1-30(2)9-6-10-31(3)40-23-24-41-39-22-20-36-29-37(25-27-46(36,4)42(39)26-28-47(40,41)5)49-43(48)14-8-11-32-15-16-35-18-17-33-12-7-13-34-19-21-38(32)45(35)44(33)34/h7,12-13,15-21,30-31,37,39-42H,6,8-11,14,22-29H2,1-5H3/t31-,37+,39+,40-,41+,42+,46+,47-/m1/s1
• InChIKey: XYRDCRBGCDIMBH-ZMFSBRCCSA-N

Properties

• Density: 1.111g/cm³ (Cal.)
• Boiling point: 740.448°C at 760 mmHg (Cal.)
• Flash point: 403.568°C (Cal.)