(1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-methylpropyl)sulfanyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol
[CAS# 87480-00-0]

Identification

• Name: (1R,3S,5E)-5-{(2E)-2-[(3aS,7aR)-1-{1-[(2-Hydroxy-2-methylpropyl)sulfanyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol
• Synonyms: 1,25-Dihydroxy-23-thiavitamin D3; 1,25-DTVD3; 1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(2-((2-hydroxy-2-methylpropyl)thio)-1-methylethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R-(1α(S*),3aβ,4E(Z(1R*,3S*)),7aα))-
• Molecular Formula: C₂₆H₄₂O₃S
• Molecular Weight: 434.67
• CAS Registry Number: 87480-00-0
• SMILES: O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C/C=C2\CCC[C@]3([C@H]2CCC3C(C)CSCC(O)(C)C)C
• InChI: 1S/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9+/t17?,21-,22?,23+,24+,26-/m1/s1
• InChIKey: QNEWRBHWHUMBFL-SCAFWPSGSA-N

Properties

• Density: 1.116g/cm³ (Cal.)
• Boiling point: 601.009°C at 760 mmHg (Cal.)
• Flash point: 290.986°C (Cal.)