(3S,5S,8R,9S,10S,13S,14S,16R)-10,13-Dimethyl-17-[(1S)-1-[(5S)-5-Methyl-3,4,5,6-Tetrahydropyridin-2-Yl]Ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthrene-3,16-Diol
[CAS# 36297-66-2]

Identification

• Name: (3S,5S,8R,9S,10S,13S,14S,16R)-10,13-Dimethyl-17-[(1S)-1-[(5S)-5-Methyl-3,4,5,6-Tetrahydropyridin-2-Yl]Ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthrene-3,16-Diol
• Synonyms: (25S)-Isosolafloridine; (3-Beta,5-Alpha,16-Alpha)-16,28-Secosolanid-22(28)-Ene-3,16-Diol; 16,28-Secosolanid-22(28)-Ene-3,16-Diol, (3-Beta,5-Alpha,16-Alpha)-
• Molecular Formula: C₂₇H₄₅NO₂
• Molecular Weight: 415.66
• CAS Registry Number: 36297-66-2
• SMILES: [C@H]34[C@H]1[C@@](C([C@H](O)C1)[C@@H](C2=NC[C@H](CC2)C)C)(CC[C@@H]3[C@@]5([C@@H](CC4)C[C@@H](O)CC5)C)C
• InChI: 1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,24+,25?,26-,27-/m0/s1
• InChIKey: HFOSABNORYNULM-QMOSAJSQSA-N

Properties

• Density: 1.256g/cm³ (Cal.)
• Boiling point: 533.971°C at 760 mmHg (Cal.)
• Flash point: 359.365°C (Cal.)