(3beta,14beta)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-Glucopyranosyl)Oxy]-14-Hydroxy-Pregn-5-En-20-One
[CAS# 155740-22-0]

Identification

• Name: (3beta,14beta)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-Glucopyranosyl)Oxy]-14-Hydroxy-Pregn-5-En-20-One
• Synonyms: 1-[(3S,8R,9S,10R,13R,14S,17S)-14-Hydroxy-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-1,2,3,4,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Ethanone; 1-[(3S,8R,9S,10R,13R,14S,17S)-14-Hydroxy-10,13-Dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxymethyl]-2-Tetrahydropyranyl]Oxy]-1,2,3,4,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Ethanone; 1-[(3S,8R,9S,10R,13R,14S,17S)-14-Hydroxy-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-1,2,3,4,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Ethanone
• Molecular Formula: C₃₃H₅₂O₁₃
• Molecular Weight: 656.77
• CAS Registry Number: 155740-22-0
• SMILES: [C@]15([C@@]([C@@H](C(=O)C)CC1)(CC[C@@H]6[C@]4(CC[C@H](O[C@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O)O)O)CC4=CC[C@@H]56)C)C)O
• InChI: 1S/C33H52O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h4,17-30,34,36-42H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-/m0/s1
• InChIKey: ONTHLGJMCGABMK-DAVNDCIYSA-N

Properties

• Density: 1.44g/cm³ (Cal.)
• Boiling point: 847.053°C at 760 mmHg (Cal.)
• Flash point: 265.186°C (Cal.)