Calebassine
[CAS 7257-29-6]

Identification

• Name: Calebassine
• Synonyms: C-Calebassine; C09085
• Molecular Formula: C₄₀H₄₈N₄O₂
• Molecular Weight: 616.84
• CAS Registry Number: 7257-29-6
• SMILES: [N@+]9%12([C@@H]8[C@@]%10([C@@]7(O)N([C@H]1[C@H](N4[C@@]2(O)[C@@H]1[C@H]\6C[C@@H]3[N@@+](CC[C@]23C5=CC=CC=C45)(CC6=C/C)C)[C@H]7[C@@H](C8)\C(C9)=C/C)C%11=CC=CC=C%10%11)CC%12)C
• InChI: 1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1
• InChIKey: HVWCEUHZKLPKRE-VBHUBWESSA-N