Geometry & MOs
Info
ID: |
183061 |
PubChem CID: |
76973662 |
Reduced: |
O2C5N5H9 (1) |
Stoich.: |
A2B5C5D9 (1) |
Weight, g/mol: |
681.311758 |
ΔHf, kcal/mol: |
-30.79 |
Dipole, Da: |
2.9 |
IP(EA), eV: |
-9.46(-0.32) |
Spin(Sz, S2): |
None, None |
Charge, e: |
0 |
Chem-info
IUPAC name:
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid;hydrate