4-{[(3beta,8xi,9xi,14xi)-3-Hydroxycholest-5-en-4-yl]amino}butanoic acid
[CAS# 89210-68-4]

Identification

• Name: 4-{[(3beta,8xi,9xi,14xi)-3-Hydroxycholest-5-en-4-yl]amino}butanoic acid
• Synonyms: Cholest-5-en-3-ol (3β)-, 4-aminobutanoate; Cholesteryl GABA
• Molecular Formula: C₃₁H₅₃NO₃
• Molecular Weight: 487.76
• CAS Registry Number: 89210-68-4
• SMILES: O=C(O)CCCNC4C\3=C\CC1C(CC[C@]2(C1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]/3(C)CC[C@@H]4O
• InChI: 1S/C31H53NO3/c1-20(2)8-6-9-21(3)23-13-14-24-22-11-12-26-29(32-19-7-10-28(34)35)27(33)16-18-31(26,5)25(22)15-17-30(23,24)4/h12,20-25,27,29,32-33H,6-11,13-19H2,1-5H3,(H,34,35)/t21-,22?,23-,24?,25?,27+,29?,30-,31-/m1/s1
• InChIKey: XKAKGVWSPKWVGH-RLXQBPMMSA-N

Properties

• Density: 1.065g/cm³ (Cal.)
• Boiling point: 616.647°C at 760 mmHg (Cal.)
• Flash point: 326.737°C (Cal.)