[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-Disulfooxy-17-[(2R,5S)-5,6,6-Trimethylheptan-2-Yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-6-Yl] Hydrogen Sulfate
[CAS# 103065-20-9]

Identification

• Name: [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-Disulfooxy-17-[(2R,5S)-5,6,6-Trimethylheptan-2-Yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-6-Yl] Hydrogen Sulfate
• Synonyms: [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-Disulfooxy-17-[(1R,4S)-1,4,5,5-Tetramethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-6-Yl] Hydrogen Sulfate; [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-Disulfoxy-17-[(1R,4S)-1,4,5,5-Tetramethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-6-Yl] Hydrogen Sulfate; Ergostane-2,3,6-Triol, 25-Methyl-, Tris(Hydrogen Sulfate), 2.Beta.,3.Alpha.,5.Alpha.,6.Alpha.)-
• Molecular Formula: C₂₉H₅₂O₁₂S₃
• Molecular Weight: 688.90
• CAS Registry Number: 103065-20-9
• SMILES: [C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@H](CC2)[C@@H](CC[C@@H](C(C)(C)C)C)C)C)C[C@@H]([C@H]3C[C@@H]([C@H](C4)O[S](O)(=O)=O)O[S](O)(=O)=O)O[S](O)(=O)=O)C
• InChI: 1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t17-,18+,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-/m1/s1
• InChIKey: UYXOPBYFUWYADH-APJFPIMXSA-N

Properties

• Density: 1.374g/cm³ (Cal.)