Agelasimine A
[CAS# 114216-85-2]

Identification

• Name: Agelasimine A
• Synonyms: (1S,2R,4As,8Ar)-1,2,5,5-Tetramethyl-1-[(E)-3-Methyl-5-(3-Methyl-6-Methylimino-Purin-7-Yl)Pent-3-Enyl]Decalin-4A-Ol; (1S,2R,4As,8Ar)-1,2,5,5-Tetramethyl-1-[(E)-3-Methyl-5-(3-Methyl-6-Methylimino-7-Purinyl)Pent-3-Enyl]-4A-Decalinol; (4As,7R,8S,8Ar)-4,4,7,8-Tetramethyl-8-[(E)-3-Methyl-5-(3-Methyl-6-Methylimino-Purin-7-Yl)Pent-3-Enyl]-2,3,5,6,7,8A-Hexahydro-1H-Naphthalen-4A-Ol
• Molecular Formula: C₂₇H₄₃N₅O
• Molecular Weight: 453.67
• CAS Registry Number: 114216-85-2
• SMILES: [C@@H]12[C@](O)(C(CCC1)(C)C)CC[C@H]([C@@]2(CC\C(=C\C[N]4C3=C(N(C=NC3=NC)C)N=C4)C)C)C
• InChI: 1S/C27H43N5O/c1-19(12-16-32-18-30-24-22(32)23(28-6)29-17-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17-18,20-21,33H,8-11,13-16H2,1-7H3/b19-12+,28-23?/t20-,21-,26+,27+/m1/s1
• InChIKey: YVDWEKJDGYJOJU-SCWOSNGDSA-N

Properties

• Density: 1.146g/cm³ (Cal.)
• Boiling point: 608.909°C at 760 mmHg (Cal.)
• Flash point: 322.057°C (Cal.)