(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-3-Sulfooxy-17-(2-Sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthrene
[CAS# 5639-07-6]

Identification

• Name: (3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-3-Sulfooxy-17-(2-Sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthrene
• Synonyms: [(3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-17-(1-Oxo-2-Sulfooxyethyl)-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Hydrogen Sulfate; [(3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-17-(2-Sulfoxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Hydrogen Sulfate; [(3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-17-(2-Sulfooxyethanoyl)-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Hydrogen Sulfate
• Molecular Formula: C₂₁H₃₂O₉S₂
• Molecular Weight: 492.60
• CAS Registry Number: 5639-07-6
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)C(=O)CO[S](=O)(=O)O)(CC[C@@H]2[C@@]4(C(=CC3)C[C@@H](O[S](=O)(=O)O)CC4)C)C
• InChI: 1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1
• InChIKey: CBOVWLYQUCVTFA-WPWXJNKXSA-N

Properties

• Density: 1.46g/cm³ (Cal.)