[(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[a]Phenanthren-17-Yl] Acetate
[CAS# 113547-99-2]

Identification

• Name: [(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[a]Phenanthren-17-Yl] Acetate
• Synonyms: [(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl] Acetate; Acetic Acid [(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-10,13-Dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; Acetic Acid [(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6-Chloro-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,2,3,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester
• Molecular Formula: C₂₉H₄₁ClO₉
• Molecular Weight: 569.09
• CAS Registry Number: 113547-99-2
• SMILES: [C@H]45[C@H]3[C@@H]([C@@]2(C(=C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CC2)C(=C3)Cl)C)CC[C@@]4([C@](OC(=O)C)(CC5)C(=O)C)C
• InChI: 1S/C29H41ClO9/c1-14(32)29(39-15(2)33)10-7-19-17-12-21(30)20-11-16(5-8-27(20,3)18(17)6-9-28(19,29)4)37-26-25(36)24(35)23(34)22(13-31)38-26/h11-12,16-19,22-26,31,34-36H,5-10,13H2,1-4H3/t16-,17+,18-,19-,22+,23+,24-,25+,26+,27+,28-,29-/m0/s1
• InChIKey: FYXRJCKQDXHCLY-NGBQXFLDSA-N

Properties

• Density: 1.374g/cm³ (Cal.)
• Boiling point: 710.761°C at 760 mmHg (Cal.)
• Flash point: 383.654°C (Cal.)