(3R,5R,7S,10S,13R,17R)-17-[(2R)-2-Butanyl]-3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
[CAS# 80724-93-2]

Identification

• Name: (3R,5R,7S,10S,13R,17R)-17-[(2R)-2-Butanyl]-3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• Synonyms: Chenooxazoline; Ursodeoxyoxazoline
• Molecular Formula: C₂₈H₄₇NO₃
• Molecular Weight: 445.68
• CAS Registry Number: 80724-93-2
• SMILES: N\1=C(\OCC/1(C)C)[C@]3(O)C[C@H]4C[C@H](O)C2C5CC[C@H]([C@H](C)CC)[C@@]5(C)CCC2[C@@]4(C)CC3
• InChI: 1S/C28H47NO3/c1-7-17(2)19-8-9-20-23-21(10-11-27(19,20)6)26(5)12-13-28(31,15-18(26)14-22(23)30)24-29-25(3,4)16-32-24/h17-23,30-31H,7-16H2,1-6H3/t17-,18-,19-,20?,21?,22+,23?,26+,27-,28-/m1/s1
• InChIKey: WSLTVABVMRHQJH-YHVCFSJVSA-N

Properties

• Density: 1.23g/cm³ (Cal.)
• Boiling point: 537.322°C at 760 mmHg (Cal.)
• Flash point: 278.763°C (Cal.)