(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-3-Ol
[CAS# 80356-14-5]

Identification

• Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-3-Ol
• Synonyms: S5442_Sigma; Synthechol Ns0 Supplement; 3.Beta.-Hydroxycholest-5-Ene
• Molecular Formula: C₂₇H₄₆O
• Molecular Weight: 386.66
• CAS Registry Number: 80356-14-5
• SMILES: [C@H]34[C@H]1[C@@H]([C@@]2(C(=CC1)C[C@@H](O)CC2)C)CC[C@@]3([C@@H]([C@@H](CCCC(C)C)C)CC4)C
• InChI: 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Melting point: 149°C (Expl.)
• Boiling point: 480.6±14.0°C at 760 mmHg (Cal.)
• Flash point: 209.3±12.4°C (Cal.)

Safety Data

• Safety Description: WARNING: Not sold for human treatment, trials or use

References

• (1): H.-S. Shieh and C. E. Nordman. Cholesterol hemimethanol solvate, Acta Cryst. (2002). E58, o79-o80