1,2,3,3a,4,5,5a,6,7,8,9,9a,9b,10,11,11alpha-Hexadecahydro-2-(2-Hydroxyethyl)-6,9alpha-Dimethyl-3b,11-Etheno-12-Isopropyl-6-[(4-Morpholinyl)Carbonyl]-3bH-Naphth[2,1-e]Isoindole-1,3-Dione
[CAS# 61949-09-5]

Identification

• Name: 1,2,3,3a,4,5,5a,6,7,8,9,9a,9b,10,11,11alpha-Hexadecahydro-2-(2-Hydroxyethyl)-6,9alpha-Dimethyl-3b,11-Etheno-12-Isopropyl-6-[(4-Morpholinyl)Carbonyl]-3bH-Naphth[2,1-e]Isoindole-1,3-Dione
• Synonyms: 4-(((3Ar,3Bs,5Ar,6R,9Ar,9Br,11R,11Ar)-1,2,3,3A,4,5,5A,6,7,8,9,9A,9B,10,11,11A-Hexadecahydro-2-(2-Hydroxyethyl)-12-Isopropyl-6,9A-Dimethyl-1,3-Dioxo-3B,11-Etheno-3Bh-Naphth(2,1-E)Isoindol-6-Yl)Carbonyl)Morpholine; Ivarimod; Ivarimod [Inn]
• Molecular Formula: C₃₀H₄₄N₂O₅
• Molecular Weight: 512.69
• CAS Registry Number: 61949-09-5
• SMILES: [C@]145[C@H]6[C@@H]([C@@H](C[C@@H]1[C@@]3([C@H]([C@](C(N2CCOCC2)=O)(CCC3)C)CC4)C)C(=C5)C(C)C)C(=O)N(C6=O)CCO
• InChI: 1S/C30H44N2O5/c1-18(2)20-17-30-9-6-21-28(3,7-5-8-29(21,4)27(36)31-11-14-37-15-12-31)22(30)16-19(20)23-24(30)26(35)32(10-13-33)25(23)34/h17-19,21-24,33H,5-16H2,1-4H3/t19-,21+,22+,23+,24-,28-,29+,30-/m0/s1
• InChIKey: YBWSFBMTGQZOMO-JKMJZXPOSA-N

Properties

• Density: 1.248g/cm³ (Cal.)
• Boiling point: 694.69°C at 760 mmHg (Cal.)
• Flash point: 373.935°C (Cal.)