(3beta,9beta,22E)-Ergosta-5,7,22-Trien-3-Ol
[CAS# 474-70-4]

Identification

• Name: (3beta,9beta,22E)-Ergosta-5,7,22-Trien-3-Ol
• Synonyms: ZINC04084617
• Molecular Formula: C₂₈H₄₄O
• Molecular Weight: 396.65
• CAS Registry Number: 474-70-4
• SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
• InChI: 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26+,27-,28+/m0/s1
• InChIKey: DNVPQKQSNYMLRS-PAWLVPEASA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Boiling point: 501.5±39.0°C at 760 mmHg (Cal.)
• Flash point: 216.3±19.3°C (Cal.)

References

• (1): Enrico Tapavicza, Alexander M. Meyer and Filipp Furche. Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations, Phys. Chem. Chem. Phys., 2011, 13, 20986.