16 alpha-Isothiocyanopregnenolone-3-Acetate
[CAS# 6084-04-4]

Identification

• Name: 16 alpha-Isothiocyanopregnenolone-3-Acetate
• Synonyms: Acetic Acid [(3S,8S,9S,10R,13S,14S,16R,17R)-17-Acetyl-16-Isothiocyanato-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,8S,9S,10R,13S,14S,16R,17R)-17-Ethanoyl-16-Isothiocyanato-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ethanoate; 3Beta-(Acetyloxy)-16Alpha-Isothiocyanatopregn-5-En-20-One
• Molecular Formula: C₂₄H₃₃NO₃S
• Molecular Weight: 415.59
• CAS Registry Number: 6084-04-4
• SMILES: S=C=N[C@H]4[C@@H]([C@@]3([C@H]([C@H]1[C@@H]([C@@]2(C(=CC1)C[C@@H](OC(=O)C)CC2)C)CC3)C4)C)C(=O)C
• InChI: 1S/C24H33NO3S/c1-14(26)22-21(25-13-29)12-20-18-6-5-16-11-17(28-15(2)27)7-9-23(16,3)19(18)8-10-24(20,22)4/h5,17-22H,6-12H2,1-4H3/t17-,18+,19-,20-,21+,22-,23-,24-/m0/s1
• InChIKey: OTQCKYVOOJVJQT-SZMXVKILSA-N

Properties

• Density: 1.273g/cm³ (Cal.)
• Boiling point: 529.506°C at 760 mmHg (Cal.)
• Flash point: 274.036°C (Cal.)