(3S,8S,9R,10S,13S,14R,17R)-17-Acetyl-10,13-Dimethyl-3-Sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthrene
[CAS# 1247-64-9]

Identification

• Name: (3S,8S,9R,10S,13S,14R,17R)-17-Acetyl-10,13-Dimethyl-3-Sulfooxy-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)-17-Ethanoyl-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Hydrogen Sulfate; Pregn-5-En-20-On-3Beta-Yl Sulfuric Acid; Pregn-5-En-20-One, 3-(Sulfooxy)-, (3Beta)- (9Ci)
• Molecular Formula: C₂₁H₃₂O₅S
• Molecular Weight: 396.54
• CAS Registry Number: 1247-64-9
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)C(=O)C)(CC[C@@H]2[C@@]4(C(=CC3)C[C@@H](O[S](=O)(=O)O)CC4)C)C
• InChI: 1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N

Properties

• Density: 1.258g/cm³ (Cal.)