Vertaline B
[CAS# 118985-28-7]

Identification

• Name: Vertaline B
• Synonyms: (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1R)-1-Hydroxy-1-[(5S)-5-Methyl-2-Piperidyl]Ethyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,16-Diol; (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1R)-1-Hydroxy-1-[(5S)-5-Methyl-2-Piperidinyl]Ethyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,16-Diol; 16,28-Secosolanid-5-Ene-3,16,20-Triol, (3Beta,16Beta)-
• Molecular Formula: C₂₇H₄₅NO₃
• Molecular Weight: 431.66
• CAS Registry Number: 118985-28-7
• 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](O)C4)[C@@](O)(C5NC[C@H](CC5)C)C)C
• InChI: 1S/C27H45NO3/c1-16-5-8-23(28-15-16)27(4,31)24-22(30)14-21-19-7-6-17-13-18(29)9-11-25(17,2)20(19)10-12-26(21,24)3/h6,16,18-24,28-31H,5,7-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23?,24-,25-,26-,27-/m0/s1
• InChIKey: BMGBVZMEIAHUFA-CUAWSUMVSA-N

Properties

• Density: 1.149g/cm³ (Cal.)
• Boiling point: 576.75°C at 760 mmHg (Cal.)
• Flash point: 72.766°C (Cal.)