(4R)-N-(2-Aminoethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanamide
[CAS# 78793-09-6]

Identification

• Name: (4R)-N-(2-Aminoethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanamide
• Synonyms: (4R)-N-(2-Aminoethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeramide; Nae-3,7,12-Thca; Cholan-24-Amide, N-(2-Aminoethyl)-3,7,12-Trihydroxy-, (3Alpha,5Beta,7Alpha,12Alpha)-
• Molecular Formula: C₂₆H₄₆N₂O₄
• Molecular Weight: 450.66
• CAS Registry Number: 78793-09-6
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@H]([C@H]4[C@@H]2CC[C@@H]([C@@H](CCC(=O)NCCN)C)[C@@]2(C)[C@H](C[C@H]34)O)O)C)O
• InChI: 1S/C26H46N2O4/c1-15(4-7-23(32)28-11-10-27)18-5-6-19-24-20(14-22(31)26(18,19)3)25(2)9-8-17(29)12-16(25)13-21(24)30/h15-22,24,29-31H,4-14,27H2,1-3H3,(H,28,32)/t15-,16+,17-,18+,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChIKey: KEMCGGSAAWVSIG-JOTFIPJDSA-N

Properties

• Density: 1.147g/cm³ (Cal.)
• Boiling point: 652.161°C at 760 mmHg (Cal.)
• Flash point: 348.214°C (Cal.)