17beta-(3'-Thiophenyl)-5beta-androstane-3beta,14beta-diol 3-D-glucopyranoside
[CAS# 131073-99-9]

Identification

• Name: 17beta-(3'-Thiophenyl)-5beta-androstane-3beta,14beta-diol 3-D-glucopyranoside
• Synonyms: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-3-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Cyclohexa-2,4-Diene-1-Thione; 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-3-[[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-1-Cyclohexa-2,4-Dienethione; 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-3-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Cyclohexa-2,4-Diene-1-Thione
• Molecular Formula: C₃₁H₄₆O₇S
• Molecular Weight: 562.76
• CAS Registry Number: 131073-99-9
• SMILES: [C@H]14[C@@H]([C@@]3([C@H](CC1)C[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CC3)C)CC[C@]5([C@]4(O)CC[C@@H]5C6=CC(=S)CC=C6)C
• InChI: 1S/C31H46O7S/c1-29-11-8-19(37-28-27(35)26(34)25(33)24(16-32)38-28)15-18(29)6-7-23-22(29)9-12-30(2)21(10-13-31(23,30)36)17-4-3-5-20(39)14-17/h3-4,14,18-19,21-28,32-36H,5-13,15-16H2,1-2H3/t18-,19+,21-,22+,23-,24-,25-,26+,27-,28?,29+,30-,31+/m1/s1
• InChIKey: IHIRMPVEMZARQI-KVQHSJIPSA-N

Properties

• Density: 1.341g/cm³ (Cal.)
• Boiling point: 722.365°C at 760 mmHg (Cal.)
• Flash point: 390.672°C (Cal.)