CC(C)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4
Name: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoic acid
SMILES: CC(C)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4

Molecular Processing

Molecular formula
C33H48N4O9
Molecular weight
644.77
Exact mass
644.3421
XLogP
2.18
TPSA
172.6
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
9
Heavy atoms
46
Rings
5
Aromatic rings
1
Saturated rings
2
Aliphatic rings
4
Stereo centers
5
Undefined stereo
5
Formal charge
0
Heteroatoms
13
Covalent units
2
Fraction Csp3
0.667
Molar refractivity
167.83

Supplementary Information

InChIKey: MVIXGTOEDPUVLV-ZQLIXICISA-N
Synonyme
Boc-Gly-Gly-Leu HydrocodoneMVIXGTOEDPUVLV-ZQLIXICISA-N
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