(3aR,- 3'aR,8aS,8'aR)-2,2',3,3',- 8,8',8a,8'a-Octahydro-1,1',8-trimethyl-3a,3'a(1H,1'H)-Bipyrrolo[2,3-b]indole
[CAS# 5516-85-8]

Identification

• Name: (3aR,- 3'aR,8aS,8'aR)-2,2',3,3',- 8,8',8a,8'a-Octahydro-1,1',8-trimethyl-3a,3'a(1H,1'H)-Bipyrrolo[2,3-b]indole
• Synonyms: (+)-Calycanthidine; (3Ar,3A'r,8As,8A'r)-1,1',8-Trimethyl-2,2',3,3',8,8',8A,8A'-Octahydro-1H,1'H-3A,3A'-Bipyrrolo[2,3-B]Indole; Chebi:3332
• Molecular Formula: C₂₃H₂₈N₄
• Molecular Weight: 360.50
• CAS Registry Number: 5516-85-8
• SMILES: [C@@]45([C@@]12[C@@H](N(CC1)C)NC3=CC=CC=C23)[C@@H](N(CC4)C)N(C6=CC=CC=C56)C
• InChI: 1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1
• InChIKey: GSQUXSFTXJRLQJ-LDVJMBRRSA-N

Properties

• Density: 1.21g/cm³ (Cal.)
• Boiling point: 487.391°C at 760 mmHg (Cal.)
• Flash point: 263.272°C (Cal.)