Daturaolone
[CAS# 41498-80-0]

Identification

• Name: Daturaolone
• Synonyms: 6.Beta.-Hydroxyolean-12-En-3-One; Daturaolone; Nsc705537
• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.71
• CAS Registry Number: 41498-80-0
• SMILES: [C@@]13([C@]5(C(=CC[C@@H]1[C@]2(CCC(C([C@@H]2[C@@H](C3)O)(C)C)=O)C)[C@@H]4CC(C)(C)CC[C@@]4(CC5)C)C)C
• InChI: 1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1
• InChIKey: YCTXVPCDHZMBHX-QCDSSADQSA-N

Properties

• Density: 1.055g/cm³ (Cal.)
• Boiling point: 518.539°C at 760 mmHg (Cal.)
• Flash point: 219.204°C (Cal.)